4-[(8-nitro-4-oxidanylidene-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)methyl]benzoic acid

Systemtic Name: 4-[(8-nitro-4-oxidanylidene-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)methyl]benzoic acid Openeye Name: 4-[(8-nitro-4-oxo-2-thioxo-1H-benzothiopheno[3,2-d]pyrimidin-3-yl)methyl]benzoic acid CAS Name: 4-[(8-nitro-4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)methyl]benzoic acid IUPAC Name: 4-[(8-nitro-4-oxo-2-sulfanylidene-1H-[1]benzothiolo[3,2-d]pyrimidin-3-yl)methyl]benzoic acid Traditional Name: 4-[(4-keto-8-nitro-2-thioxo-1H-benzothiopheno[3,2-d]pyrimidin-3-yl)methyl]benzoic acid Formula: C18H11N3O5S2 MolecularWeight: 413.42704

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C(=O)C3=C(C4=C(S3)C=CC(=C4)[N+](=O)[O-])NC2=S)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CN2C(=O)C3=C(C4=C(S3)C=CC(=C4)[N+](=O)[O-])NC2=S)C(=O)O

InChI

InChI=1S/C18H11N3O5S2/c22-16-15-14(12-7-11(21(25)26)5-6-13(12)28-15)19-18(27)20(16)8-9-1-3-10(4-2-9)17(23)24/h1-7H,8H2,(H,19,27)(H,23,24)