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

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C19H17N3O5S MolecularWeight: 399.42038

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H17N3O5S/c1-28-17-9-8-14(12-16(17)22(25)26)19(24)27-13-18(23)21(11-5-10-20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,13H2,1H3