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

C12H10FNO2S — CID 15163887

IUPAC2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2nccs2)c(F)c1
InChIInChI=1S/C12H10FNO2S/c1-7(12(15)16)8-2-3-9(10(13)6-8)11-14-4-5-17-11/h2-7H,1H3,(H,15,16)
InChIKeyXAXMCRLNNVULLV-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.14
Rot. Bonds3

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

2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid (PubChem CID 15163887) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid
PubChem CID15163887
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Name2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2nccs2)c(F)c1
InChIInChI=1S/C12H10FNO2S/c1-7(12(15)16)8-2-3-9(10(13)6-8)11-14-4-5-17-11/h2-7H,1H3,(H,15,16)
InChIKeyXAXMCRLNNVULLV-UHFFFAOYSA-N
XLogP3.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-Thiazol-2-yl)benzoic acid
CID 21075087
3-[3-(3-Methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301830
2-[3-(1,3-Thiazole-2-carbonyl)phenyl]propanoic acid
CID 44427689
3-(3-Phenylphenyl)-3-(1,3-thiazol-2-yl)propanoic acid
CID 86301987
3-[3-[2-Fluoro-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302133
3-[3-(4-Fluorophenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302134
3-(3-Fluoro-5-pyridin-3-ylphenyl)-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533528
4-(1,3-Thiazol-2-yl)benzoic acid
CID 23510471
4-[(1,3-Thiazol-2-yl)methyl]benzoic acid
CID 79015754
(3S,4S)-methyl 1-methyl-4-(4-(thiazol-2-yl)phenyl)piperidine-3-carboxylate
CID 44416764
2-[4-(1,3-Thiazol-2-yl)-3-(trifluoromethyl)phenyl]propanoic acid
CID 15163890
2-[3-Fluoro-4-(4-methyl-1,3-thiazol-2-yl)phenyl]propanoic acid
CID 15163912

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid (CID 15163887) is 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2nccs2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
The InChIKey is XAXMCRLNNVULLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c1-7(12(15)16)8-2-3-9(10(13)6-8)11-14-4-5-17-11/h2-7H,1H3,(H,15,16).
What are the key properties of 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid?
2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 15163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).