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

C7H6F3NO2S — CID 115422747

IUPAC5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C7H6F3NO2S/c1-3-5(6(12)13)11-4(14-3)2-7(8,9)10/h2H2,1H3,(H,12,13)
InChIKeyBFMQUKMVTJUQRW-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.25
Rot. Bonds2

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

5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 115422747) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID115422747
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Name5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C7H6F3NO2S/c1-3-5(6(12)13)11-4(14-3)2-7(8,9)10/h2H2,1H3,(H,12,13)
InChIKeyBFMQUKMVTJUQRW-UHFFFAOYSA-N
XLogP2.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid (CID 115422747) is 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid is Cc1sc(CC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BFMQUKMVTJUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c1-3-5(6(12)13)11-4(14-3)2-7(8,9)10/h2H2,1H3,(H,12,13).
What are the key properties of 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 225.19 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).