[3-(5-bromanyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pent-4-enyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-3-oxidanidyl-1-pent-4-enyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [3-(5-bromothiazol-2-yl)-3-oxido-1-pent-4-enyl-imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [3-(5-bromo-2-thiazolyl)-3-oxido-1-pent-4-enyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [3-(5-bromothiazol-2-yl)-3-oxido-1-pent-4-enyl-imidazolidin-3-ium-4-yl] ester Formula: C17H19BrN4O3S MolecularWeight: 439.32676

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Descriptors Computed from Structure

Canonical SMILES:

C=CCCCN1CC([N+](C1)(C2=NC=C(S2)Br)[O-])OC(=O)C3=CN=CC=C3

Isomeric SMILES

C=CCCCN1CC([N+](C1)(C2=NC=C(S2)Br)[O-])OC(=O)C3=CN=CC=C3

InChI

InChI=1S/C17H19BrN4O3S/c1-2-3-4-8-21-11-15(25-16(23)13-6-5-7-19-9-13)22(24,12-21)17-20-10-14(18)26-17/h2,5-7,9-10,15H,1,3-4,8,11-12H2