2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid

C13H13NO2S — CID 174694618

IUPAC2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C13H13NO2S/c1-2-11(13(15)16)9-3-5-10(6-4-9)12-14-7-8-17-12/h3-8,11H,2H2,1H3,(H,15,16)
InChIKeyUVQKRKKKHKRHPR-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid

2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid (PubChem CID 174694618) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid
PubChem CID174694618
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C13H13NO2S/c1-2-11(13(15)16)9-3-5-10(6-4-9)12-14-7-8-17-12/h3-8,11H,2H2,1H3,(H,15,16)
InChIKeyUVQKRKKKHKRHPR-UHFFFAOYSA-N
XLogP3.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
2-phenyl-3-pyridin-2-yl-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 110628941
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673712
N-butan-2-yl-4-(1,3-thiazol-2-yl)aniline
CID 60927080
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884
N-(2-ethylbutyl)-4-(1,3-thiazol-2-yl)aniline
CID 54861913
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
1-propyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 47103579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid (CID 174694618) is 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-c2nccs2)cc1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid?
The InChIKey is UVQKRKKKHKRHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-11(13(15)16)9-3-5-10(6-4-9)12-14-7-8-17-12/h3-8,11H,2H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid?
2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 174694618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).