methyl 4-[2,5-dimethyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]pyrrol-1-yl]benzoate

Systemtic Name: methyl 4-[2,5-dimethyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]pyrrol-1-yl]benzoate Openeye Name: methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate CAS Name: 4-[2,5-dimethyl-3-[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]-1-pyrrolyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate Traditional Name: 4-[2,5-dimethyl-3-[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]pyrrol-1-yl]benzoic acid methyl ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C21H20N2O4S/c1-14-12-18(19(24)13-28-20-6-4-5-11-22(20)26)15(2)23(14)17-9-7-16(8-10-17)21(25)27-3/h4-12H,13H2,1-3H3