[1-oxidanylidene-1-(prop-2-enylamino)propan-2-yl] 5-methylsulfanyl-2-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-(prop-2-enylamino)propan-2-yl] 5-methylsulfanyl-2-nitro-benzoate Openeye Name: [2-(allylamino)-1-methyl-2-oxo-ethyl] 5-methylsulfanyl-2-nitro-benzoate CAS Name: 5-(methylthio)-2-nitrobenzoic acid [1-oxo-1-(prop-2-enylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(prop-2-enylamino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate Traditional Name: 5-(methylthio)-2-nitro-benzoic acid [2-(allylamino)-2-keto-1-methyl-ethyl] ester Formula: C14H16N2O5S MolecularWeight: 324.35224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H16N2O5S/c1-4-7-15-13(17)9(2)21-14(18)11-8-10(22-3)5-6-12(11)16(19)20/h4-6,8-9H,1,7H2,2-3H3,(H,15,17)