[2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [2-[(2,3-dimethyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-(2,3-dimethyl-6-nitro-anilino)-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-(2,3-dimethyl-6-nitro-anilino)-2-keto-ethyl] ester Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=CC(=C2C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC(=O)NC2=C(C=CC(=C2C)C)[N+](=O)[O-]

InChI

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