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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O6S/c1-21(2,3)22-18(24)12-29-20(26)15-8-6-5-7-14(15)19(25)13-9-10-17(30-4)16(11-13)23(27)28/h5-11H,12H2,1-4H3,(H,22,24)