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

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C22H20N4O5S MolecularWeight: 452.483

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C22H20N4O5S/c1-16-4-7-18(8-5-16)32-20-9-6-17(14-19(20)26(29)30)22(28)31-15-21(27)25(12-2-10-23)13-3-11-24/h4-9,14H,2-3,12-13,15H2,1H3