[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C19H17N3O5S MolecularWeight: 399.42038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

InChI

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