3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid

C11H5BrF3NO2S — CID 165439298

IUPAC3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C(F)(F)F)c(Br)s2)c1
InChIInChI=1S/C11H5BrF3NO2S/c12-8-7(11(13,14)15)16-9(19-8)5-2-1-3-6(4-5)10(17)18/h1-4H,(H,17,18)
InChIKeyZOZVHFXXOQHUMS-UHFFFAOYSA-N
MW352.13 g/mol
LogP4.29
Rot. Bonds2

About 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid

3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 165439298) has the molecular formula C11H5BrF3NO2S and a molecular weight of 352.13 g/mol. Its IUPAC name is 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID165439298
Molecular FormulaC11H5BrF3NO2S
Molecular Weight352.13 g/mol
Exact Mass350.92
IUPAC Name3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C(F)(F)F)c(Br)s2)c1
InChIInChI=1S/C11H5BrF3NO2S/c12-8-7(11(13,14)15)16-9(19-8)5-2-1-3-6(4-5)10(17)18/h1-4H,(H,17,18)
InChIKeyZOZVHFXXOQHUMS-UHFFFAOYSA-N
XLogP4.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid (CID 165439298) is 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(C(F)(F)F)c(Br)s2)c1.
What is the InChIKey of 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is ZOZVHFXXOQHUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2S/c12-8-7(11(13,14)15)16-9(19-8)5-2-1-3-6(4-5)10(17)18/h1-4H,(H,17,18).
What are the key properties of 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid?
3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 352.13 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 165439298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).