4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid

C11H14F3NO3S — CID 103473429

IUPAC4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(COCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H14F3NO3S/c1-10(2,3)8-7(9(16)17)19-6(15-8)4-18-5-11(12,13)14/h4-5H2,1-3H3,(H,16,17)
InChIKeyHTVIBYDQNFFOKE-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.22
Rot. Bonds4

About 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103473429) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103473429
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(COCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H14F3NO3S/c1-10(2,3)8-7(9(16)17)19-6(15-8)4-18-5-11(12,13)14/h4-5H2,1-3H3,(H,16,17)
InChIKeyHTVIBYDQNFFOKE-UHFFFAOYSA-N
XLogP3.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 103473429) is 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(COCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HTVIBYDQNFFOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-10(2,3)8-7(9(16)17)19-6(15-8)4-18-5-11(12,13)14/h4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103473429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).