trifluoromethyl 1,3-thiazole-4-carboxylate

C5H2F3NO2S — CID 118978386

IUPACtrifluoromethyl 1,3-thiazole-4-carboxylate
SMILESO=C(OC(F)(F)F)c1cscn1
InChIInChI=1S/C5H2F3NO2S/c6-5(7,8)11-4(10)3-1-12-2-9-3/h1-2H
InChIKeyIRWJXBJFBRZPTK-UHFFFAOYSA-N
MW197.14 g/mol
LogP1.82
Rot. Bonds1

About trifluoromethyl 1,3-thiazole-4-carboxylate

trifluoromethyl 1,3-thiazole-4-carboxylate (PubChem CID 118978386) has the molecular formula C5H2F3NO2S and a molecular weight of 197.14 g/mol. Its IUPAC name is trifluoromethyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 1,3-thiazole-4-carboxylate
PubChem CID118978386
Molecular FormulaC5H2F3NO2S
Molecular Weight197.14 g/mol
Exact Mass196.98
IUPAC Nametrifluoromethyl 1,3-thiazole-4-carboxylate
SMILESO=C(OC(F)(F)F)c1cscn1
InChIInChI=1S/C5H2F3NO2S/c6-5(7,8)11-4(10)3-1-12-2-9-3/h1-2H
InChIKeyIRWJXBJFBRZPTK-UHFFFAOYSA-N
XLogP1.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trifluoromethyl 1,3-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-Thiazolecarboxylic acid
CID 304271
Thiazole-4-carboxylic acid hydrobromide
CID 6603305
Methyl 1,3-thiazole-4-carboxylate
CID 2773414
Ethyl 1,3-thiazole-4-carboxylate
CID 5003096
1,3-Thiazole-4-carboxylic acid hydrochloride
CID 45158343
Ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 20079591
Ethyl 2-fluorothiazole-4-carboxylate
CID 20086723
Sodium 1,3-thiazole-4-carboxylate
CID 47002365
Hydron;1,3-thiazole-4-carboxylic acid;bromide
CID 649828
Methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
4-Thiazolecarboxylic acid, 2-(methylthio)-, methyl ester
CID 12681097
Tert-butyl 1,3-thiazole-4-carboxylate
CID 16744294

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1,3-thiazole-4-carboxylate?
The IUPAC name of trifluoromethyl 1,3-thiazole-4-carboxylate (CID 118978386) is trifluoromethyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for trifluoromethyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for trifluoromethyl 1,3-thiazole-4-carboxylate is O=C(OC(F)(F)F)c1cscn1.
What is the InChIKey of trifluoromethyl 1,3-thiazole-4-carboxylate?
The InChIKey is IRWJXBJFBRZPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO2S/c6-5(7,8)11-4(10)3-1-12-2-9-3/h1-2H.
What are the key properties of trifluoromethyl 1,3-thiazole-4-carboxylate?
trifluoromethyl 1,3-thiazole-4-carboxylate has a molecular weight of 197.14 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118978386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).