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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H18N2O6S/c1-12(22)20-10-13-3-5-14(6-4-13)17(23)11-27-19(24)15-7-8-18(28-2)16(9-15)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,22)