[3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate

C15H15FN4O3S — CID 21413281

IUPAC[3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
SMILESC=CCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2ncc(F)s2)C1
InChIInChI=1S/C15H15FN4O3S/c1-2-7-19-9-13(23-14(21)11-5-3-4-6-17-11)20(22,10-19)15-18-8-12(16)24-15/h2-6,8,13H,1,7,9-10H2
InChIKeyVMOFDFOWSXLZTQ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.12
Rot. Bonds5

About [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate

[3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate (PubChem CID 21413281) has the molecular formula C15H15FN4O3S and a molecular weight of 350.38 g/mol. Its IUPAC name is [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
PubChem CID21413281
Molecular FormulaC15H15FN4O3S
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC Name[3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate
SMILESC=CCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2ncc(F)s2)C1
InChIInChI=1S/C15H15FN4O3S/c1-2-7-19-9-13(23-14(21)11-5-3-4-6-17-11)20(22,10-19)15-18-8-12(16)24-15/h2-6,8,13H,1,7,9-10H2
InChIKeyVMOFDFOWSXLZTQ-UHFFFAOYSA-N
XLogP2.12
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.12
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'}

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Related Compounds

Pyridine-2-carboxylic acid thiazol-2-ylcarbamoylmethyl ester
CID 652523
Acetic acid 6-(thiazol-2-ylcarbamoyl)-pyridin-2-ylmethyl ester
CID 44391681
[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-But-3-enyl-3-[5-(3-chlorobutyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] 4-fluoropyridine-2-carboxylate
CID 88817865
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7554047
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 7774193
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7775984
1,3-Thiazol-5-ylmethyl 5-fluoropyridine-2-carboxylate
CID 86800870
[1-(6-Fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606657
Ethyl 6-(1,3-thiazol-2-ylcarbamoyl)pyridine-2-carboxylate
CID 4597131

Frequently Asked Questions

What is the IUPAC name of [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The IUPAC name of [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate (CID 21413281) is [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate.
What is the SMILES notation for [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The canonical SMILES for [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate is C=CCN1CC(OC(=O)c2ccccn2)[N+]([O-])(c2ncc(F)s2)C1.
What is the InChIKey of [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
The InChIKey is VMOFDFOWSXLZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3S/c1-2-7-19-9-13(23-14(21)11-5-3-4-6-17-11)20(22,10-19)15-18-8-12(16)24-15/h2-6,8,13H,1,7,9-10H2.
What are the key properties of [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate?
[3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoro-1,3-thiazol-2-yl)-3-oxido-1-prop-2-enylimidazolidin-3-ium-4-yl] pyridine-2-carboxylate is sourced from PubChem (CID 21413281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).