[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-pyrrol-1-ylbenzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-pyrrol-1-ylbenzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-pyrrol-1-ylbenzoate CAS Name: 3-(1-pyrrolyl)benzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate Traditional Name: 3-pyrrol-1-ylbenzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC(=CC=C2)N3C=CC=C3)SCC#N

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC(=CC=C2)N3C=CC=C3)SCC#N

InChI

InChI=1S/C21H17N3O3S/c22-10-13-28-19-9-2-1-8-18(19)23-20(25)15-27-21(26)16-6-5-7-17(14-16)24-11-3-4-12-24/h1-9,11-12,14H,13,15H2,(H,23,25)