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

C12H8F3NO2S — CID 1483671

IUPAC4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKeyLHABGKKKDITNFS-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.84
Rot. Bonds2

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

4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 1483671) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID1483671
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKeyLHABGKKKDITNFS-UHFFFAOYSA-N
XLogP3.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 1483671) is 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LHABGKKKDITNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 287.26 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 1483671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).