Home Chemical Formula 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid

Chemical Formula of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid (C12H8N2O4S)

Identification of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid Chemical Compound

2D chemical structure image of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
Chemical Formula C12H8N2O4S
Molecular Weight 276.26792 g/mol
IUPAC Name 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
SMILES String OC(=O)Cc1c(O)n2c(nc1=O)sc3ccccc23
InChI InChI=1S/C12H8N2O4S/c15-9(16)5-6-10(17)13-12-14(11(6)18)7-3-1-2-4-8(7)19-12/h1-4,18H,5H2,(H,15,16)
InChIKey YHUQZORSCJQRHK-UHFFFAOYSA-N

Chemical Formula Description

The 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid molecule contains a total of 27 atom(s). There are 8 Hydrogen atom(s), 12 Carbon atom(s), 2 Nitrogen atom(s), 4 Oxygen atom(s) and 1 Sulfur atom(s). A chemical formula of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid can therefore be written as:

C12H8N2O4S

The chemical formula of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

Ball-and-stick model of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
Ball-and-stick model of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid

Additional Information for Identifying 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid Molecule


  • InChI (IUPAC International Chemical Identifier) information of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is:

    InChI=1S/C12H8N2O4S/c15-9(16)5-6-10(17)13-12-14(11(6)18)7-3-1-2-4-8(7)19-12/h1-4,18H,5H2,(H,15,16)

    It can provide a standard way to encode the molecular information of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid 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 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is:

    InChIKey=YHUQZORSCJQRHK-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid, but it needs to be linked to the full InChI to get back to the original structure of the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid

    The 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid including the registry numbers is given below, if available:



    None available.


2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid Identification Summary Frequently Asked Questions (FAQs)

  • What’s the chemical formula of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid?

    C12H8N2O4S
  • How many atoms and what are they in the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid structure?

    27 atom(s) – 8 Hydrogen atom(s), 12 Carbon atom(s), 2 Nitrogen atom(s), 4 Oxygen atom(s) and 1 Sulfur atom(s)
  • How many chemical bonds and what are they in the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid structure?

    29 bond(s) – 21 non-H bond(s), 10 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 2 nine-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 tertiary amine(s) (aromatic), 2 hydroxyl group(s) and 1 sulfide(s)
  • What’s the molecular weight of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid?

    276.26792 g/mol
  • What’s the SMILES string of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid?

    OC(=O)Cc1c(O)n2c(nc1=O)sc3ccccc23
  • What’s the InChI of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid?

    InChI=1S/C12H8N2O4S/c15-9(16)5-6-10(17)13-12-14(11(6)18)7-3-1-2-4-8(7)19-12/h1-4,18H,5H2,(H,15,16)
  • What’s the InChIKey of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid?

    YHUQZORSCJQRHK-UHFFFAOYSA-N

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