methyl 4-[[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C16H16N2O4S MolecularWeight: 332.37424

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=CC=CC=[N+]2[O-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C16H16N2O4S/c1-22-16(20)13-7-5-12(6-8-13)10-17-14(19)11-23-15-4-2-3-9-18(15)21/h2-9H,10-11H2,1H3,(H,17,19)