[1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate

C19H15BrF4N4O3S — CID 88825353

About [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate

[1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate (PubChem CID 88825353) has the molecular formula C19H15BrF4N4O3S and a molecular weight of 535.32 g/mol. Its IUPAC name is [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate.

Molecular Properties

• Compound Name: [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate
• PubChem CID: 88825353
• Molecular Formula: C19H15BrF4N4O3S
• Molecular Weight: 535.32 g/mol
• Exact Mass: 534.00
• IUPAC Name: [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate
• SMILES: O=C(OC1CN(CCBr)C[N+]1([O-])c1nc2cc(C(F)(F)F)ccc2s1)c1cccc(F)n1
• InChI: InChI=1S/C19H15BrF4N4O3S/c20-6-7-27-9-16(31-17(29)12-2-1-3-15(21)25-12)28(30,10-27)18-26-13-8-11(19(22,23)24)4-5-14(13)32-18/h1-5,8,16H,6-7,9-10H2
• InChIKey: OJNSONZCEYRKNP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 78.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.32
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?

The IUPAC name of [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate (CID 88825353) is [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate.

What is the SMILES notation for [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?

The canonical SMILES for [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate is O=C(OC1CN(CCBr)C[N+]1([O-])c1nc2cc(C(F)(F)F)ccc2s1)c1cccc(F)n1.

What is the InChIKey of [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?

The InChIKey is OJNSONZCEYRKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N4O3S/c20-6-7-27-9-16(31-17(29)12-2-1-3-15(21)25-12)28(30,10-27)18-26-13-8-11(19(22,23)24)4-5-14(13)32-18/h1-5,8,16H,6-7,9-10H2.

What are the key properties of [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate?

[1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate has a molecular weight of 535.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 88825353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).