2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid

C8H6F3NO2S — CID 69080433

IUPAC2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=Cc1csc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C8H6F3NO2S/c1-4(6(13)14)2-5-3-15-7(12-5)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKeyZNYYDQAVXODKTM-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.65
Rot. Bonds2

About 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid

2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 69080433) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID69080433
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=Cc1csc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C8H6F3NO2S/c1-4(6(13)14)2-5-3-15-7(12-5)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKeyZNYYDQAVXODKTM-UHFFFAOYSA-N
XLogP2.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic 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 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 69080433) is 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is CC(=Cc1csc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is ZNYYDQAVXODKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c1-4(6(13)14)2-5-3-15-7(12-5)8(9,10)11/h2-3H,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 237.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69080433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).