[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 2-(2-oxidanylidenepropylsulfanyl)benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 2-(2-oxidanylidenepropylsulfanyl)benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 2-acetonylsulfanylbenzoate CAS Name: 2-(2-oxopropylthio)benzoic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2-oxopropylsulfanyl)benzoate Traditional Name: 2-(acetonylthio)benzoic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H22N2O4S MolecularWeight: 410.48608

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC=CC=C2SCC(=O)C

InChI

InChI=1S/C22H22N2O4S/c1-16-8-10-18(11-9-16)24(13-5-12-23)21(26)14-28-22(27)19-6-3-4-7-20(19)29-15-17(2)25/h3-4,6-11H,5,13-15H2,1-2H3