chempirical

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

C6H4F3NO2SCAS 117724-63-7211.16 g/mol

Open in Covalent MOL file
NSOOHFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C6H4F3NO2S
Molar mass
211.16 g/mol
Exact mass
210.9915 Da
logP
2.17Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
117724-63-7
SMILES
CC1=NC(=C(S1)C(=O)O)C(F)(F)F
InChIKey
REKJPVUFKQYMHW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F3NO2S/c1-2-10-4(6(7,8)9)3(13-2)5(11)12/h1H3,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid144059-86-946 % similar Thifluzamide130000-40-744 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-140 % similar 2-(Trifluoromethyl)thiazole-5-carboxylic acid1286734-84-640 % similar 2-Methyl-5-thiazolecarboxylic acid40004-69-139 % similar 2-(Trifluoromethyl)nicotinic acid131747-43-839 % similar 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-038 % similar 2-(Trifluoromethyl)-3-quinolinecarboxylic acid587886-26-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook