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

Systemtic Name: [2-(methylcarbamoylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(methylcarbamoylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(methylcarbamoylamino)-2-oxoethyl] ester IUPAC Name: [2-(methylcarbamoylamino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(methylcarbamoylamino)ethyl] ester Formula: C12H13N3O6S MolecularWeight: 327.31312

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CNC(=O)NC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C12H13N3O6S/c1-13-12(18)14-10(16)6-21-11(17)7-3-4-9(22-2)8(5-7)15(19)20/h3-5H,6H2,1-2H3,(H2,13,14,16,18)