2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C11H6F3NO2S — CID 2777718

IUPAC2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
InChIKeyOMMDRDBAUFWKPT-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.53
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 2777718) has the molecular formula C11H6F3NO2S and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID2777718
Molecular FormulaC11H6F3NO2S
Molecular Weight273.24 g/mol
Exact Mass273.01
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
InChIKeyOMMDRDBAUFWKPT-UHFFFAOYSA-N
XLogP3.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-(4-Chloro-phenyl)-thiazole-4-carboxylic acid
CID 673682
2-Phenyl-4-carboxythiazole
CID 138928
2-(3-chlorophenyl)-1,3-thiazole-4-carboxylic Acid
CID 2794667
2-Benzyl-1,3-thiazole-4-carboxylic acid
CID 1491570
2-(4-Fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 4962882
2-(2,4-Dichlorophenyl)thiazole-4-carboxylic acid
CID 43140175
2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic Acid
CID 1473825
4-Phenylthiazole-2-carboxylic acid
CID 3878539
2-(2-Chlorophenyl)-1,3-thiazole-4-carboxylic acid
CID 21085385
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
2-(2-Phenylethyl)-1,3-thiazole-4-carboxylic acid
CID 50990527

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 2777718) is 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OMMDRDBAUFWKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 2777718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).