3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid

C9H11F2NO2S — CID 84797310

IUPAC3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnc(C(C)(F)F)s1)C(=O)O
InChIInChI=1S/C9H11F2NO2S/c1-5(7(13)14)3-6-4-12-8(15-6)9(2,10)11/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyDBLVZSIXDJFTQW-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid

3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid (PubChem CID 84797310) has the molecular formula C9H11F2NO2S and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
PubChem CID84797310
Molecular FormulaC9H11F2NO2S
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC Name3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnc(C(C)(F)F)s1)C(=O)O
InChIInChI=1S/C9H11F2NO2S/c1-5(7(13)14)3-6-4-12-8(15-6)9(2,10)11/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyDBLVZSIXDJFTQW-UHFFFAOYSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-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-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid (CID 84797310) is 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid is CC(Cc1cnc(C(C)(F)F)s1)C(=O)O.
What is the InChIKey of 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The InChIKey is DBLVZSIXDJFTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2S/c1-5(7(13)14)3-6-4-12-8(15-6)9(2,10)11/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid has a molecular weight of 235.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84797310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).