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

C10H12F3NO2S — CID 114360446

IUPAC4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3NO2S/c1-5(2)3-6-8(9(15)16)17-7(14-6)4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyXEBXUEPNULQNMD-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.14
Rot. Bonds4

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

4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360446) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360446
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3NO2S/c1-5(2)3-6-8(9(15)16)17-7(14-6)4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyXEBXUEPNULQNMD-UHFFFAOYSA-N
XLogP3.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (CID 114360446) is 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XEBXUEPNULQNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-5(2)3-6-8(9(15)16)17-7(14-6)4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).