[2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-(2-methylpropylamino)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-(isobutylamino)-2-oxo-ethyl] 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid [2-(2-methylpropylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid [2-(isobutylamino)-2-keto-ethyl] ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CNC(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O6S/c1-13(2)11-22-19(24)12-29-21(26)16-7-5-4-6-15(16)20(25)14-8-9-18(30-3)17(10-14)23(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,24)