SDF/Mol File of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide (C20H21N3O4S)
Identification of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide Chemical Compound
Chemical Formula | C20H21N3O4S |
---|---|
Molecular Weight | 399.46344 g/mol |
IUPAC Name | N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide |
SMILES String | O=C1CCCN1c2cccc(c2)C(=O)Nc3cccc(c3)N4CCCS4(=O)=O |
InChI | InChI=1S/C20H21N3O4S/c24-19-9-3-10-22(19)17-7-1-5-15(13-17)20(25)21-16-6-2-8-18(14-16)23-11-4-12-28(23,26)27/h1-2,5-8,13-14H,3-4,9-12H2,(H,21,25) |
InChIKey | QZSKSRDSJYJTSY-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide Molecule
-
Chemical structure of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is available in chemical structure page of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
The molecular weight of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is available in molecular weight page of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
The chemical formula of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is given in chemical formula page of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is:
InChI=1S/C20H21N3O4S/c24-19-9-3-10-22(19)17-7-1-5-15(13-17)20(25)21-16-6-2-8-18(14-16)23-11-4-12-28(23,26)27/h1-2,5-8,13-14H,3-4,9-12H2,(H,21,25)
It can provide a standard way to encode the molecular information of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide is:
InChIKey=QZSKSRDSJYJTSY-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide, but it needs to be linked to the full InChI to get back to the original structure of the N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
The N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide including the registry numbers are listed below, if available:
None available.
N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide Identification Summary Frequently Asked Questions (FAQs)
What’s the N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide formula? |
---|
C20H21N3O4S |
How many atoms and what elements are included in the N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide molecule? |
49 atom(s) - 21 Hydrogen atom(s), 20 Carbon atom(s), 3 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are in the N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide structure? |
52 bond(s) - 31 non-H bond(s), 16 multiple bond(s), 4 rotatable bond(s), 4 double bond(s), 12 aromatic bond(s), 2 five-membered ring(s), 2 six-membered ring(s), 1 secondary amide(s) (aromatic), 1 tertiary amide(s) (aliphatic), and 1 sulfonamide(s) (thio-/dithio-) |
What’s the N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide’s molar mass? |
399.46344 g/mol |
What’s the SMILES structure of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide? |
O=C1CCCN1c2cccc(c2)C(=O)Nc3cccc(c3)N4CCCS4(=O)=O |
What’s the InChI code of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide? |
InChI=1S/C20H21N3O4S/c24-19-9-3-10-22(19)17-7-1-5-15(13-17)20(25)21-16-6-2-8-18(14-16)23-11-4-12-28(23,26)27/h1-2,5-8,13-14H,3-4,9-12H2,(H,21,25) |
What’s the InChIKey format of N-[3-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide? |
QZSKSRDSJYJTSY-UHFFFAOYSA-N |
34
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).