4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid

C11H5BrF3NO2S — CID 3067926

IUPAC4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1snc(-c2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C11H5BrF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18)
InChIKeyZDWRBPHIVFKMPL-UHFFFAOYSA-N
MW352.13 g/mol
LogP4.29
Rot. Bonds2

About 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid

4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 3067926) has the molecular formula C11H5BrF3NO2S and a molecular weight of 352.13 g/mol. Its IUPAC name is 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
PubChem CID3067926
Molecular FormulaC11H5BrF3NO2S
Molecular Weight352.13 g/mol
Exact Mass350.92
IUPAC Name4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1snc(-c2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C11H5BrF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18)
InChIKeyZDWRBPHIVFKMPL-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid (CID 3067926) is 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid is O=C(O)c1snc(-c2cccc(C(F)(F)F)c2)c1Br.
What is the InChIKey of 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is ZDWRBPHIVFKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2S/c12-7-8(16-19-9(7)10(17)18)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H,17,18).
What are the key properties of 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid?
4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic 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 4-bromo-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 3067926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).