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

C11H6F3NO2S — CID 2794766

IUPAC2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
InChIKeyNFDUVSSDGPDOLR-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.53
Rot. Bonds2

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

2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 2794766) has the molecular formula C11H6F3NO2S and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID2794766
Molecular FormulaC11H6F3NO2S
Molecular Weight273.24 g/mol
Exact Mass273.01
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
InChIKeyNFDUVSSDGPDOLR-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 2794766) is 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NFDUVSSDGPDOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(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-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 2794766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).