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

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate CAS Name: 3-[(3,4-dimethylphenyl)thio]propanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Traditional Name: 3-[(3,4-dimethylphenyl)thio]propionic acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N3O5S/c1-13-3-5-17(9-14(13)2)29-8-7-20(25)28-12-19(24)22-18-6-4-16(23(26)27)10-15(18)11-21/h3-6,9-10H,7-8,12H2,1-2H3,(H,22,24)