4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid

C10H12F3NO3S — CID 103473432

IUPAC4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(COCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3NO3S/c1-5(2)7-8(9(15)16)18-6(14-7)3-17-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyVWXFSFPYZDSXBE-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.04
Rot. Bonds5

About 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid

4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103473432) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103473432
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(COCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3NO3S/c1-5(2)7-8(9(15)16)18-6(14-7)3-17-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyVWXFSFPYZDSXBE-UHFFFAOYSA-N
XLogP3.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 14648765
4-Tert-butyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885551
2-Fluoro-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 19885487
2-(Methoxymethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885514
4-Ethyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885517
4-Ethyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885527
2-Methyl-4-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 19885541
4-Tert-butyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885556
Ethyl 4-(1-fluoroethyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 85797290
4-(1-Fluoroethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 85797292
2,4-Bis(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 88612190
2,4-Bis(1,1,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 140361929

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 103473432) is 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(COCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VWXFSFPYZDSXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-5(2)7-8(9(15)16)18-6(14-7)3-17-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid?
4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103473432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).