[3-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-1-hexyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-fluoranylfuran-2-carboxylate

Systemtic Name: [3-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-1-hexyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-fluoranylfuran-2-carboxylate Openeye Name: [3-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-1-hexyl-3-oxido-imidazolidin-3-ium-4-yl] 4-fluorofuran-2-carboxylate CAS Name: 4-fluoro-2-furancarboxylic acid [3-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-1-hexyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-1-hexyl-3-oxidoimidazolidin-3-ium-4-yl] 4-fluorofuran-2-carboxylate Traditional Name: 4-fluorofuran-2-carboxylic acid [3-[5-(bromomethyl)-1,3-benzothiazol-2-yl]-1-hexyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C22H25BrFN3O4S MolecularWeight: 526.419003

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1CC([N+](C1)(C2=NC3=C(S2)C=CC(=C3)CBr)[O-])OC(=O)C4=CC(=CO4)F

Isomeric SMILES

CCCCCCN1CC([N+](C1)(C2=NC3=C(S2)C=CC(=C3)CBr)[O-])OC(=O)C4=CC(=CO4)F

InChI

InChI=1S/C22H25BrFN3O4S/c1-2-3-4-5-8-26-12-20(31-21(28)18-10-16(24)13-30-18)27(29,14-26)22-25-17-9-15(11-23)6-7-19(17)32-22/h6-7,9-10,13,20H,2-5,8,11-12,14H2,1H3