2-[4-(methylamino)-3-oxidanylidene-6-phenyl-cyclohepta-1,4,6-trien-1-yl]sulfanylbenzoic acid

Systemtic Name: 2-[4-(methylamino)-3-oxidanylidene-6-phenyl-cyclohepta-1,4,6-trien-1-yl]sulfanylbenzoic acid Openeye Name: 2-[4-(methylamino)-3-oxo-6-phenyl-cyclohepta-1,4,6-trien-1-yl]sulfanylbenzoic acid CAS Name: 2-[[4-(methylamino)-3-oxo-6-phenyl-1-cyclohepta-1,4,6-trienyl]thio]benzoic acid IUPAC Name: 2-[4-(methylamino)-3-oxo-6-phenylcyclohepta-1,4,6-trien-1-yl]sulfanylbenzoic acid Traditional Name: 2-[[3-keto-4-(methylamino)-6-phenyl-cyclohepta-1,4,6-trien-1-yl]thio]benzoic acid Formula: C21H17NO3S MolecularWeight: 363.42958

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=CC(=CC(=CC1=O)SC2=CC=CC=C2C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CNC1=CC(=CC(=CC1=O)SC2=CC=CC=C2C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C21H17NO3S/c1-22-18-12-15(14-7-3-2-4-8-14)11-16(13-19(18)23)26-20-10-6-5-9-17(20)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)