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

C5H3F2NO2S — CID 84656749

IUPAC5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C(F)F)s1
InChIInChI=1S/C5H3F2NO2S/c6-3(7)2-1-8-4(11-2)5(9)10/h1,3H,(H,9,10)
InChIKeyJISARHGHIQFCKY-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.78
Rot. Bonds2

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

5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 84656749) has the molecular formula C5H3F2NO2S and a molecular weight of 179.15 g/mol. Its IUPAC name is 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID84656749
Molecular FormulaC5H3F2NO2S
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C(F)F)s1
InChIInChI=1S/C5H3F2NO2S/c6-3(7)2-1-8-4(11-2)5(9)10/h1,3H,(H,9,10)
InChIKeyJISARHGHIQFCKY-UHFFFAOYSA-N
XLogP1.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-1,3-thiazole-2-carboxylic acid
CID 21877349
Lithium 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
CID 137935297
Lithium 5-(trifluoromethyl)-1,3-thiazole-2-carboxylate
CID 132371517
2,2,2-Trifluoro-1-(5-methylthiazol-2-yl)ethanone
CID 59693882
Ethyl 5-(trifluoromethyl)thiazole-2-carboxylate
CID 68586933
5-(Difluoromethyl)-1,3-thiazole-2-carbaldehyde
CID 84651507
(5-(Difluoromethyl)thiazol-2-yl)methanol
CID 84652029
Ethyl 5-(difluoromethyl)thiazole-2-carboxylate
CID 132091542
Potassium;5-(difluoromethyl)-1,3-thiazole-2-carboxylate
CID 132091550
2,2-Difluoro-2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]acetic acid
CID 165918350
Methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
CID 168885392
2-[(2-Methyl-1,3-thiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257702

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid (CID 84656749) is 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1ncc(C(F)F)s1.
What is the InChIKey of 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is JISARHGHIQFCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2NO2S/c6-3(7)2-1-8-4(11-2)5(9)10/h1,3H,(H,9,10).
What are the key properties of 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid?
5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 179.15 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 84656749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).