3-[3-azanyl-4-(1,3-benzothiazol-2-yl)-7-nitro-1-oxidanylidene-isoquinolin-2-yl]benzoic acid

Systemtic Name: 3-[3-azanyl-4-(1,3-benzothiazol-2-yl)-7-nitro-1-oxidanylidene-isoquinolin-2-yl]benzoic acid Openeye Name: 3-[3-amino-4-(1,3-benzothiazol-2-yl)-7-nitro-1-oxo-2-isoquinolyl]benzoic acid CAS Name: 3-[3-amino-4-(1,3-benzothiazol-2-yl)-7-nitro-1-oxo-2-isoquinolinyl]benzoic acid IUPAC Name: 3-[3-amino-4-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinolin-2-yl]benzoic acid Traditional Name: 3-[3-amino-4-(1,3-benzothiazol-2-yl)-1-keto-7-nitro-2-isoquinolyl]benzoic acid Formula: C23H14N4O5S MolecularWeight: 458.44606

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C3=C(N(C(=O)C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC(=C5)C(=O)O)N

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)C3=C(N(C(=O)C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC(=C5)C(=O)O)N

InChI

InChI=1S/C23H14N4O5S/c24-20-19(21-25-17-6-1-2-7-18(17)33-21)15-9-8-14(27(31)32)11-16(15)22(28)26(20)13-5-3-4-12(10-13)23(29)30/h1-11H,24H2,(H,29,30)