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

Systemtic Name: [2-oxidanylidene-2-[4-(propanoylamino)phenyl]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[4-(1-oxopropylamino)phenyl]ethyl] ester IUPAC Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(4-propionamidophenyl)ethyl] ester Formula: C19H18N2O6S MolecularWeight: 402.42102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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