2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C13H10F3NO2S — CID 82308450

IUPAC2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(-c2nc(C(F)(F)F)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H10F3NO2S/c1-2-7-3-5-8(6-4-7)11-17-10(13(14,15)16)9(20-11)12(18)19/h3-6H,2H2,1H3,(H,18,19)
InChIKeyLFJNPJYNBHPTTH-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.09
Rot. Bonds3

About 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82308450) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82308450
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(-c2nc(C(F)(F)F)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H10F3NO2S/c1-2-7-3-5-8(6-4-7)11-17-10(13(14,15)16)9(20-11)12(18)19/h3-6H,2H2,1H3,(H,18,19)
InChIKeyLFJNPJYNBHPTTH-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 163255982
CID 163255982
2-(6-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68770175
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 114553888
2-thiophen-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276873
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360581
2-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 156772337
ethyl 2-phenyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;2-methyl-1,3-dioxolane
CID 90795014
2-(5-chloro-1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 107124594
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
2-propyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 175335366
2-(4-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156460

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 82308450) is 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCc1ccc(-c2nc(C(F)(F)F)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LFJNPJYNBHPTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-2-7-3-5-8(6-4-7)11-17-10(13(14,15)16)9(20-11)12(18)19/h3-6H,2H2,1H3,(H,18,19).
What are the key properties of 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82308450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).