[1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate

C17H13BrClFN4O3S — CID 21414453

IUPAC[1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate
SMILESO=C(OC1CN(CCl)C[N+]1([O-])c1nc2cc(F)ccc2s1)c1cc(Br)ccn1
InChIInChI=1S/C17H13BrClFN4O3S/c18-10-3-4-21-13(5-10)16(25)27-15-7-23(8-19)9-24(15,26)17-22-12-6-11(20)1-2-14(12)28-17/h1-6,15H,7-9H2
InChIKeyJSEJVPJPQJFTQU-UHFFFAOYSA-N
MW487.74 g/mol
LogP4.05
Rot. Bonds4

About [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate

[1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate (PubChem CID 21414453) has the molecular formula C17H13BrClFN4O3S and a molecular weight of 487.74 g/mol. Its IUPAC name is [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate
PubChem CID21414453
Molecular FormulaC17H13BrClFN4O3S
Molecular Weight487.74 g/mol
Exact Mass485.96
IUPAC Name[1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate
SMILESO=C(OC1CN(CCl)C[N+]1([O-])c1nc2cc(F)ccc2s1)c1cc(Br)ccn1
InChIInChI=1S/C17H13BrClFN4O3S/c18-10-3-4-21-13(5-10)16(25)27-15-7-23(8-19)9-24(15,26)17-22-12-6-11(20)1-2-14(12)28-17/h1-6,15H,7-9H2
InChIKeyJSEJVPJPQJFTQU-UHFFFAOYSA-N
XLogP4.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(5-Fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
CID 21413281
[1-Butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate
CID 21414447
[1-(Chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-4-yl] 4-bromopyridine-2-carboxylate
CID 68121647
[1-(2-Bromoethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]imidazolidin-3-ium-4-yl] 6-fluoropyridine-2-carboxylate
CID 88825353
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803196
[1-(6-Fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606657
[3-(1,3-Benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-bromothiophene-2-carboxylate
CID 20357137
[3-(5-Bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
CID 21413282
[3-(5-Bromo-1,3-thiazol-2-yl)-1-(chloromethyl)-3-oxidoimidazolidin-3-ium-4-yl] 3-methylpyridine-2-carboxylate
CID 21413289
[3-(6-Ethyl-1,3-benzothiazol-2-yl)-3-oxido-1-pentylimidazolidin-3-ium-4-yl] 4-ethylpyridine-2-carboxylate
CID 21414444
[3-(6-Chloro-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
CID 21414445
[3-(6-Iodo-1,3-benzothiazol-2-yl)-3-oxido-1-propylimidazolidin-3-ium-4-yl] 2-bromopyridine-3-carboxylate
CID 21414450

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate?
The IUPAC name of [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate (CID 21414453) is [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate.
What is the SMILES notation for [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate?
The canonical SMILES for [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate is O=C(OC1CN(CCl)C[N+]1([O-])c1nc2cc(F)ccc2s1)c1cc(Br)ccn1.
What is the InChIKey of [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate?
The InChIKey is JSEJVPJPQJFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN4O3S/c18-10-3-4-21-13(5-10)16(25)27-15-7-23(8-19)9-24(15,26)17-22-12-6-11(20)1-2-14(12)28-17/h1-6,15H,7-9H2.
What are the key properties of [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate?
[1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate has a molecular weight of 487.74 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate is sourced from PubChem (CID 21414453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).