[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(4-methylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(4-methylphenyl)-4-oxidanylidene-butanoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 4-oxo-4-(p-tolyl)butanoate CAS Name: 4-(4-methylphenyl)-4-oxobutanoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate Traditional Name: 4-keto-4-(p-tolyl)butyric acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)NC2=CC=CC=C2SCC#N

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)NC2=CC=CC=C2SCC#N

InChI

InChI=1S/C21H20N2O4S/c1-15-6-8-16(9-7-15)18(24)10-11-21(26)27-14-20(25)23-17-4-2-3-5-19(17)28-13-12-22/h2-9H,10-11,13-14H2,1H3,(H,23,25)