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

C8H6F3NO3S — CID 106696252

IUPAC5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C8H6F3NO3S/c1-3(13)6-5(7(14)15)12-4(16-6)2-8(9,10)11/h2H2,1H3,(H,14,15)
InChIKeyCNMAGZLTUYCTAS-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.15
Rot. Bonds3

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

5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 106696252) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID106696252
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Name5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(CC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C8H6F3NO3S/c1-3(13)6-5(7(14)15)12-4(16-6)2-8(9,10)11/h2H2,1H3,(H,14,15)
InChIKeyCNMAGZLTUYCTAS-UHFFFAOYSA-N
XLogP2.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 57146915
Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
5-Acetyl-2-methyl-1,3-thiazole-4-carboxylic acid
CID 58356418
5-Acetyl-1,3-thiazole-4-carboxylic acid
CID 82378039
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-(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
5-Ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 153929277
4-(2,2-Difluoroethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 177715913
5-Ethyl-2-methylthiazole-4-carboxylic acid
CID 13835314

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid (CID 106696252) is 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(CC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CNMAGZLTUYCTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S/c1-3(13)6-5(7(14)15)12-4(16-6)2-8(9,10)11/h2H2,1H3,(H,14,15).
What are the key properties of 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106696252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).