[1-(tert-butylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [1-(tert-butylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(tert-butylcarbamoylamino)-1-methyl-2-oxo-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid [1-[[(tert-butylamino)-oxomethyl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid [2-(tert-butylcarbamoylamino)-2-keto-1-methyl-ethyl] ester Formula: C18H22N6O6S MolecularWeight: 450.46888

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC(C)(C)C)OC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC(=O)NC(C)(C)C)OC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

InChI

InChI=1S/C18H22N6O6S/c1-10(14(25)20-16(27)21-18(2,3)4)30-15(26)11-6-7-13(12(8-11)24(28)29)31-17-22-19-9-23(17)5/h6-10H,1-5H3,(H2,20,21,25,27)