[2-oxidanylidene-2-(propan-2-ylamino)ethyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: [2-oxidanylidene-2-(propan-2-ylamino)ethyl] 2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: [2-(isopropylamino)-2-oxo-ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(1-oxido-2-pyridin-1-iumyl)thio]acetic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(propan-2-ylamino)ethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(1-oxidopyridin-1-ium-2-yl)thio]acetic acid [2-(isopropylamino)-2-keto-ethyl] ester Formula: C12H16N2O4S MolecularWeight: 284.33144

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)COC(=O)CSC1=CC=CC=[N+]1[O-]

Isomeric SMILES

CC(C)NC(=O)COC(=O)CSC1=CC=CC=[N+]1[O-]

InChI

InChI=1S/C12H16N2O4S/c1-9(2)13-10(15)7-18-12(16)8-19-11-5-3-4-6-14(11)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)