[2-[(4-chloranyl-3-methyl-phenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(4-chloranyl-3-methyl-phenyl)-(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[4-chloro-N-(2-cyanoethyl)-3-methyl-anilino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[4-chloro-N-(2-cyanoethyl)-3-methyl-anilino]-2-keto-ethyl] ester Formula: C20H18ClN3O5S MolecularWeight: 447.89202

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN3O5S/c1-13-10-15(5-6-16(13)21)23(9-3-8-22)19(25)12-29-20(26)14-4-7-18(30-2)17(11-14)24(27)28/h4-7,10-11H,3,9,12H2,1-2H3