[1-butyl-3-(5-fluoranyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-iodanylpyridine-4-carboxylate

Systemtic Name: [1-butyl-3-(5-fluoranyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 3-iodanylpyridine-4-carboxylate Openeye Name: [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate CAS Name: 3-iodo-4-pyridinecarboxylic acid [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate Traditional Name: 3-iodoisonicotinic acid [1-butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H20FIN4O3S MolecularWeight: 542.365673

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CC([N+](C1)(C2=NC3=C(S2)C=CC(=C3)F)[O-])OC(=O)C4=C(C=NC=C4)I

Isomeric SMILES

CCCCN1CC([N+](C1)(C2=NC3=C(S2)C=CC(=C3)F)[O-])OC(=O)C4=C(C=NC=C4)I

InChI

InChI=1S/C20H20FIN4O3S/c1-2-3-8-25-11-18(29-19(27)14-6-7-23-10-15(14)22)26(28,12-25)20-24-16-9-13(21)4-5-17(16)30-20/h4-7,9-10,18H,2-3,8,11-12H2,1H3