2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid

C13H13FN2O2S — CID 123631328

IUPAC2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1nccc(-c2nc(C(=O)O)cs2)c1F
InChIInChI=1S/C13H13FN2O2S/c1-2-3-4-9-11(14)8(5-6-15-9)12-16-10(7-19-12)13(17)18/h5-7H,2-4H2,1H3,(H,17,18)
InChIKeyXHLFXGWVGWETLC-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.38
Rot. Bonds5

About 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid

2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 123631328) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid
PubChem CID123631328
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1nccc(-c2nc(C(=O)O)cs2)c1F
InChIInChI=1S/C13H13FN2O2S/c1-2-3-4-9-11(14)8(5-6-15-9)12-16-10(7-19-12)13(17)18/h5-7H,2-4H2,1H3,(H,17,18)
InChIKeyXHLFXGWVGWETLC-UHFFFAOYSA-N
XLogP3.38
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid (CID 123631328) is 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid is CCCCc1nccc(-c2nc(C(=O)O)cs2)c1F.
What is the InChIKey of 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XHLFXGWVGWETLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-3-4-9-11(14)8(5-6-15-9)12-16-10(7-19-12)13(17)18/h5-7H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid?
2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123631328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).