[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C19H18N2O6S MolecularWeight: 402.42102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18N2O6S/c1-11-4-5-14(9-16(11)21(25)26)19(24)27-10-17(23)13-6-7-18(28-3)15(8-13)20-12(2)22/h4-9H,10H2,1-3H3,(H,20,22)