[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O5S/c1-14-4-7-16(8-5-14)22(11-3-10-21)19(24)13-28-20(25)15-6-9-18(29-2)17(12-15)23(26)27/h4-9,12H,3,11,13H2,1-2H3