3-azanyl-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxidanylidene-isoquinoline-4-carboxylic acid

Systemtic Name: 3-azanyl-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxidanylidene-isoquinoline-4-carboxylic acid Openeye Name: 3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxo-isoquinoline-4-carboxylic acid CAS Name: 3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxo-4-isoquinolinecarboxylic acid IUPAC Name: 3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylic acid Traditional Name: 3-amino-2-(1,3-benzothiazol-2-yl)-1-keto-7-nitro-isoquinoline-4-carboxylic acid Formula: C17H10N4O5S MolecularWeight: 382.3501

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)N3C(=C(C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])C(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)N3C(=C(C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])C(=O)O)N

InChI

InChI=1S/C17H10N4O5S/c18-14-13(16(23)24)9-6-5-8(21(25)26)7-10(9)15(22)20(14)17-19-11-3-1-2-4-12(11)27-17/h1-7H,18H2,(H,23,24)