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

C9H10F3NO2S — CID 82276864

IUPAC2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H10F3NO2S/c1-4(2)3-5-13-7(9(10,11)12)6(16-5)8(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKeyRJXMBCSPIHKVOY-UHFFFAOYSA-N
MW253.24 g/mol
LogP3.06
Rot. Bonds3

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

2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82276864) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82276864
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H10F3NO2S/c1-4(2)3-5-13-7(9(10,11)12)6(16-5)8(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKeyRJXMBCSPIHKVOY-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl-1,3-thiazole-5-carboxylic acid
CID 736488
2-Chloro-4-methyl-1,3-thiazole-5-carboxylic acid
CID 666960
2-Bromo-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2824058
2-Cyclohexyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 23020345
2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 13835292
2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 1486080
2-Chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 13282743
4-Methyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 13835293
4-Methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 15093930
4-Methyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 10899900
2-Ethoxy-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885484
2-Tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885501

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 82276864) is 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RJXMBCSPIHKVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-4(2)3-5-13-7(9(10,11)12)6(16-5)8(14)15/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82276864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).