[3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-prop-2-enyl-imidazolidin-3-ium-4-yl] 3-methylpyridine-4-carboxylate

Systemtic Name: [3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-prop-2-enyl-imidazolidin-3-ium-4-yl] 3-methylpyridine-4-carboxylate Openeye Name: [1-allyl-3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] 3-methylpyridine-4-carboxylate CAS Name: 3-methyl-4-pyridinecarboxylic acid [3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-enyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] 3-methylpyridine-4-carboxylate Traditional Name: 3-methylisonicotinic acid [1-allyl-3-(5-mesyl-1,3,4-thiadiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C16H19N5O5S2 MolecularWeight: 425.48256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CN=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)S(=O)(=O)C)[O-])CC=C

Isomeric SMILES

CC1=C(C=CN=C1)C(=O)OC2CN(C[N+]2(C3=NN=C(S3)S(=O)(=O)C)[O-])CC=C

InChI

InChI=1S/C16H19N5O5S2/c1-4-7-20-9-13(26-14(22)12-5-6-17-8-11(12)2)21(23,10-20)15-18-19-16(27-15)28(3,24)25/h4-6,8,13H,1,7,9-10H2,2-3H3