[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] 4-(4-methylsulfanylphenyl)-4-oxo-butanoate CAS Name: 4-[4-(methylthio)phenyl]-4-oxobutanoic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate Traditional Name: 4-keto-4-[4-(methylthio)phenyl]butyric acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)CCC(=O)C2=CC=C(C=C2)SC

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)CCC(=O)C2=CC=C(C=C2)SC

InChI

InChI=1S/C20H20N2O6S/c1-13-11-15(22(26)27)5-8-17(13)21-19(24)12-28-20(25)10-9-18(23)14-3-6-16(29-2)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)