[1-oxidanylidene-1-(propylamino)propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-(propylamino)propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [1-methyl-2-oxo-2-(propylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [1-oxo-1-(propylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(propylamino)propan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-1-methyl-2-(propylamino)ethyl] ester Formula: C14H18N2O5S MolecularWeight: 326.36812

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C(C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)C(C)OC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C14H18N2O5S/c1-4-7-15-13(17)9(2)21-14(18)10-5-6-12(22-3)11(8-10)16(19)20/h5-6,8-9H,4,7H2,1-3H3,(H,15,17)