[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)CC#N

InChI

InChI=1S/C21H21N3O4S/c1-15-2-8-18(9-3-15)29-13-12-23-20(26)14-28-21(27)16-4-6-17(7-5-16)24-19(25)10-11-22/h2-9H,10,12-14H2,1H3,(H,23,26)(H,24,25)