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

C6H5F2NO2S — CID 84772561

IUPAC5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(F)(F)c1cnc(C(=O)O)s1
InChIInChI=1S/C6H5F2NO2S/c1-6(7,8)3-2-9-4(12-3)5(10)11/h2H,1H3,(H,10,11)
InChIKeyNSFBYWURTCQMKY-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.95
Rot. Bonds2

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

5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 84772561) has the molecular formula C6H5F2NO2S and a molecular weight of 193.17 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID84772561
Molecular FormulaC6H5F2NO2S
Molecular Weight193.17 g/mol
Exact Mass193.00
IUPAC Name5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(F)(F)c1cnc(C(=O)O)s1
InChIInChI=1S/C6H5F2NO2S/c1-6(7,8)3-2-9-4(12-3)5(10)11/h2H,1H3,(H,10,11)
InChIKeyNSFBYWURTCQMKY-UHFFFAOYSA-N
XLogP1.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-1,3-thiazole-2-carboxylic acid
CID 21877349
Ethyl 5-ethyl-1,3-thiazole-2-carboxylate
CID 20775037
Lithium 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
CID 137935297
Lithium(1+) ion 5-(propan-2-yl)-1,3-thiazole-2-carboxylate
CID 73554514
Lithium(1+) ion 5-ethyl-1,3-thiazole-2-carboxylate
CID 75480690
Lithium 5-(trifluoromethyl)-1,3-thiazole-2-carboxylate
CID 132371517
Potassium 5-(2-hydroxypropan-2-yl)-1,3-thiazole-2-carboxylate
CID 170915093
1-(5-Ethyl-1,3-thiazol-2-yl)-2,2,2-trifluoroethanone
CID 59059063
Dilithium 5-(2,2,2-trifluoro-1-oxidoethyl)-1,3-thiazole-2-carboxylate
CID 67315404
5-(2,2,2-Trifluoro-1-hydroxyethyl)-1,3-thiazole-2-carboxylic acid
CID 67315405
Ethyl 5-(trifluoromethyl)thiazole-2-carboxylate
CID 68586933
5-(Difluoromethyl)-1,3-thiazole-2-carboxylic acid
CID 84656749

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid (CID 84772561) is 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid is CC(F)(F)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is NSFBYWURTCQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO2S/c1-6(7,8)3-2-9-4(12-3)5(10)11/h2H,1H3,(H,10,11).
What are the key properties of 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid?
5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 193.17 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 84772561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).