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

C7H7F2NO2S — CID 146589738

IUPAC2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)(F)F)sc1C(=O)O
InChIInChI=1S/C7H7F2NO2S/c1-3-4(5(11)12)13-6(10-3)7(2,8)9/h1-2H3,(H,11,12)
InChIKeyMCCCVOYRLGLHIJ-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.26
Rot. Bonds2

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

2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 146589738) has the molecular formula C7H7F2NO2S and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID146589738
Molecular FormulaC7H7F2NO2S
Molecular Weight207.20 g/mol
Exact Mass207.02
IUPAC Name2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)(F)F)sc1C(=O)O
InChIInChI=1S/C7H7F2NO2S/c1-3-4(5(11)12)13-6(10-3)7(2,8)9/h1-2H3,(H,11,12)
InChIKeyMCCCVOYRLGLHIJ-UHFFFAOYSA-N
XLogP2.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
4-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765287
2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 71522241
2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 67684501
2-[1-(4-chlorophenyl)-2-methylpropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 94761338
[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110676615
4-methyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 64554779
2-(1,1-difluoroethyl)-4-(2-fluorophenoxy)-1,3-thiazole-5-carboxylic acid
CID 178171019
4-methyl-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80569513
2-[2,2-dimethylpropyl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765133
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 84761860

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 146589738) is 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C(C)(F)F)sc1C(=O)O.
What is the InChIKey of 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MCCCVOYRLGLHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2S/c1-3-4(5(11)12)13-6(10-3)7(2,8)9/h1-2H3,(H,11,12).
What are the key properties of 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 207.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 146589738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).