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

C13H9F4NO2S — CID 104838471

IUPAC4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(C(F)(F)F)ccc2F)sc1C(=O)O
InChIInChI=1S/C13H9F4NO2S/c1-2-9-10(12(19)20)21-11(18-9)7-5-6(13(15,16)17)3-4-8(7)14/h3-5H,2H2,1H3,(H,19,20)
InChIKeyQGXAMENEXJAJRY-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.23
Rot. Bonds3

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

4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 104838471) has the molecular formula C13H9F4NO2S and a molecular weight of 319.28 g/mol. Its IUPAC name is 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID104838471
Molecular FormulaC13H9F4NO2S
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Name4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(C(F)(F)F)ccc2F)sc1C(=O)O
InChIInChI=1S/C13H9F4NO2S/c1-2-9-10(12(19)20)21-11(18-9)7-5-6(13(15,16)17)3-4-8(7)14/h3-5H,2H2,1H3,(H,19,20)
InChIKeyQGXAMENEXJAJRY-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107935411
4-ethyl-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 104838429
2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422693
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459194
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
CID 87854725
2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359912
4-ethyl-2-(2-ethylsulfanyl-6-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 104838329
2-(2-ethoxy-3-methoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20991959
2-(1,3-dimethylpyrazol-4-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104840857

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 104838471) is 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cc(C(F)(F)F)ccc2F)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QGXAMENEXJAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2S/c1-2-9-10(12(19)20)21-11(18-9)7-5-6(13(15,16)17)3-4-8(7)14/h3-5H,2H2,1H3,(H,19,20).
What are the key properties of 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104838471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).