[2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

Systemtic Name: [2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Openeye Name: [2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate CAS Name: 3-[(3,4-dimethylphenyl)thio]propanoic acid [2-(2-methyl-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Traditional Name: 3-[(3,4-dimethylphenyl)thio]propionic acid [2-keto-2-(2-methyl-5-nitro-anilino)ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O5S/c1-13-5-7-17(10-15(13)3)28-9-8-20(24)27-12-19(23)21-18-11-16(22(25)26)6-4-14(18)2/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,23)