4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid

C11H6F3NO2S — CID 61340298

IUPAC4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)8-5-18-9(15-8)6-1-3-7(4-2-6)10(16)17/h1-5H,(H,16,17)
InChIKeyMGWIKGQRKZQEHN-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.53
Rot. Bonds2

About 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid

4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 61340298) has the molecular formula C11H6F3NO2S and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID61340298
Molecular FormulaC11H6F3NO2S
Molecular Weight273.24 g/mol
Exact Mass273.01
IUPAC Name4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C11H6F3NO2S/c12-11(13,14)8-5-18-9(15-8)6-1-3-7(4-2-6)10(16)17/h1-5H,(H,16,17)
InChIKeyMGWIKGQRKZQEHN-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 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid (CID 61340298) is 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is MGWIKGQRKZQEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S/c12-11(13,14)8-5-18-9(15-8)6-1-3-7(4-2-6)10(16)17/h1-5H,(H,16,17).
What are the key properties of 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic 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 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 61340298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).