3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid

C13H12FNO2S — CID 82122537

IUPAC3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1nc(-c2ccc(F)cc2)cs1)C(=O)O
InChIInChI=1S/C13H12FNO2S/c1-8(13(16)17)6-12-15-11(7-18-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyVWCLUNXEXBNXDE-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.21
Rot. Bonds4

About 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid

3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid (PubChem CID 82122537) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid
PubChem CID82122537
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1nc(-c2ccc(F)cc2)cs1)C(=O)O
InChIInChI=1S/C13H12FNO2S/c1-8(13(16)17)6-12-15-11(7-18-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyVWCLUNXEXBNXDE-UHFFFAOYSA-N
XLogP3.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid (CID 82122537) is 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid is CC(Cc1nc(-c2ccc(F)cc2)cs1)C(=O)O.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid?
The InChIKey is VWCLUNXEXBNXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8(13(16)17)6-12-15-11(7-18-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,16,17).
What are the key properties of 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid?
3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82122537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).