[3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate

C16H17BrN4O3S — CID 21413282

IUPAC[3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
SMILESC=CCCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2ncc(Br)s2)C1
InChIInChI=1S/C16H17BrN4O3S/c1-2-3-8-20-10-14(24-15(22)12-6-4-5-7-18-12)21(23,11-20)16-19-9-13(17)25-16/h2,4-7,9,14H,1,3,8,10-11H2
InChIKeyHPCCFRIBIJCTAE-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.14
Rot. Bonds6

About [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate

[3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate (PubChem CID 21413282) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
PubChem CID21413282
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC Name[3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
SMILESC=CCCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2ncc(Br)s2)C1
InChIInChI=1S/C16H17BrN4O3S/c1-2-3-8-20-10-14(24-15(22)12-6-4-5-7-18-12)21(23,11-20)16-19-9-13(17)25-16/h2,4-7,9,14H,1,3,8,10-11H2
InChIKeyHPCCFRIBIJCTAE-UHFFFAOYSA-N
XLogP3.14
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyridine-2-carboxylic acid thiazol-2-ylcarbamoylmethyl ester
CID 652523
Acetic acid 6-(thiazol-2-ylcarbamoyl)-pyridin-2-ylmethyl ester
CID 44391681
[3-(5-Fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
CID 21413281
[1-(Chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-bromopyridine-2-carboxylate
CID 21414453
[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-2-carboxylate
CID 21425767
[3-(5-Fluoro-1,3-thiazol-2-yl)-2-oxo-1-prop-2-enylimidazolidin-4-yl] pyridine-2-carboxylate
CID 68121185
[1-(Chloromethyl)-3-(5-fluoro-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-4-yl] 4-bromopyridine-2-carboxylate
CID 68121647
Ethyl 6-(1,3-thiazol-2-ylcarbamoyl)pyridine-2-carboxylate
CID 4597131
[1-Ethyl-3-oxido-3-(5-propylsulfonyl-1,3-thiazol-2-yl)imidazolidin-3-ium-4-yl] 3-propylpyridine-2-carboxylate
CID 21413277
[3-(5-Bromo-1,3-thiazol-2-yl)-1-hex-5-ynyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate
CID 21413280
[3-(5-Bromo-1,3-thiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413285
[3-(5-Bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413286

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The IUPAC name of [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate (CID 21413282) is [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate.
What is the SMILES notation for [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The canonical SMILES for [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate is C=CCCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2ncc(Br)s2)C1.
What is the InChIKey of [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The InChIKey is HPCCFRIBIJCTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c1-2-3-8-20-10-14(24-15(22)12-6-4-5-7-18-12)21(23,11-20)16-19-9-13(17)25-16/h2,4-7,9,14H,1,3,8,10-11H2.
What are the key properties of [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
[3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate has a molecular weight of 425.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-enyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-2-carboxylate is sourced from PubChem (CID 21413282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).