methyl 4-methyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-methyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate Openeye Name: methyl 4-methyl-3-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-methyl-3-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-methyl-3-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C16H16N2O4S MolecularWeight: 332.37424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CSC2=CC=CC=[N+]2[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CSC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C16H16N2O4S/c1-11-6-7-12(16(20)22-2)9-13(11)17-14(19)10-23-15-5-3-4-8-18(15)21/h3-9H,10H2,1-2H3,(H,17,19)