[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 2-methoxy-5-nitro-benzoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 2-methoxy-5-nitro-benzoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 2-methoxy-5-nitro-benzoate CAS Name: 2-methoxy-5-nitrobenzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate Traditional Name: 2-methoxy-5-nitro-benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C19H18N2O7S MolecularWeight: 418.42042

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC)SC

InChI

InChI=1S/C19H18N2O7S/c1-11(22)20-15-8-12(4-7-18(15)29-3)16(23)10-28-19(24)14-9-13(21(25)26)5-6-17(14)27-2/h4-9H,10H2,1-3H3,(H,20,22)