[1-[(2-methoxy-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: [1-[(2-methoxy-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: [2-(2-methoxy-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid [2-keto-2-(2-methoxy-5-nitro-anilino)-1-methyl-ethyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O6S/c1-13-4-7-16(8-5-13)29-11-10-19(23)28-14(2)20(24)21-17-12-15(22(25)26)6-9-18(17)27-3/h4-9,12,14H,10-11H2,1-3H3,(H,21,24)