[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-[2-(4-methylanilino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(4-methylanilino)-2-oxoethyl]thio]benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-keto-2-(p-toluidino)ethyl]thio]benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)CSC2=CC=CC=C2C(=O)OCC(=O)NCCC#N

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)CSC2=CC=CC=C2C(=O)OCC(=O)NCCC#N

InChI

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