4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid

C13H13FN2O2S — CID 114359390

IUPAC4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccncc2F)sc1C(=O)O
InChIInChI=1S/C13H13FN2O2S/c1-13(2,3)10-9(12(17)18)19-11(16-10)7-4-5-15-6-8(7)14/h4-6H,1-3H3,(H,17,18)
InChIKeyPVRONZLOTMOKPL-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.34
Rot. Bonds2

About 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359390) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359390
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccncc2F)sc1C(=O)O
InChIInChI=1S/C13H13FN2O2S/c1-13(2,3)10-9(12(17)18)19-11(16-10)7-4-5-15-6-8(7)14/h4-6H,1-3H3,(H,17,18)
InChIKeyPVRONZLOTMOKPL-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114359500
2-(2-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358835
2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114359471
N-[[4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114362695
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
1-(4-tert-butyl-2-pyridin-4-yl-1,3-thiazol-5-yl)ethanone
CID 82438655
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360581
ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
CID 107376630
4-tert-butyl-2-(2-propylpyrazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114556532
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575
2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 114905340
2-(3-fluoro-4-pyridinyl)-1,3-benzothiazole
CID 118450393

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 114359390) is 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(-c2ccncc2F)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PVRONZLOTMOKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-13(2,3)10-9(12(17)18)19-11(16-10)7-4-5-15-6-8(7)14/h4-6H,1-3H3,(H,17,18).
What are the key properties of 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).