4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid

C12H8F3NO2S — CID 107333274

IUPAC4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)9-5-7(1-2-8(9)11(17)18)6-10-16-3-4-19-10/h1-5H,6H2,(H,17,18)
InChIKeyOJKBLKPKIKFTNP-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.45
Rot. Bonds3

About 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid

4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 107333274) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid
PubChem CID107333274
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)9-5-7(1-2-8(9)11(17)18)6-10-16-3-4-19-10/h1-5H,6H2,(H,17,18)
InChIKeyOJKBLKPKIKFTNP-UHFFFAOYSA-N
XLogP3.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid (CID 107333274) is 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Cc2nccs2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is OJKBLKPKIKFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c13-12(14,15)9-5-7(1-2-8(9)11(17)18)6-10-16-3-4-19-10/h1-5H,6H2,(H,17,18).
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid?
4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 287.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 107333274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).