2-(7-nitro-5-phenyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)ethanoic acid

Systemtic Name: 2-(7-nitro-5-phenyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)ethanoic acid Openeye Name: 2-(7-nitro-5-phenyl-2-thioxo-3H-1,4-benzodiazepin-1-yl)acetic acid CAS Name: 2-(7-nitro-5-phenyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)acetic acid IUPAC Name: 2-(7-nitro-5-phenyl-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl)acetic acid Traditional Name: 2-(7-nitro-5-phenyl-2-thioxo-3H-1,4-benzodiazepin-1-yl)acetic acid Formula: C17H13N3O4S MolecularWeight: 355.36782

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=S)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3)CC(=O)O

Isomeric SMILES

C1C(=S)N(C2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C17H13N3O4S/c21-16(22)10-19-14-7-6-12(20(23)24)8-13(14)17(18-9-15(19)25)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)