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

Systemtic Name: [2-oxidanylidene-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(isopropylcarbamoylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(isopropylcarbamoylamino)-2-keto-ethyl] ester Formula: C14H17N3O6S MolecularWeight: 355.36628

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H17N3O6S/c1-8(2)15-14(20)16-12(18)7-23-13(19)9-4-5-11(24-3)10(6-9)17(21)22/h4-6,8H,7H2,1-3H3,(H2,15,16,18,20)