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

C5H3F2NO2S — CID 126455181

IUPAC4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C(F)F
InChIInChI=1S/C5H3F2NO2S/c6-4(7)2-3(5(9)10)11-1-8-2/h1,4H,(H,9,10)
InChIKeyNORMLSCFTVVMDX-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.78
Rot. Bonds2

About 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid

4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 126455181) has the molecular formula C5H3F2NO2S and a molecular weight of 179.15 g/mol. Its IUPAC name is 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID126455181
Molecular FormulaC5H3F2NO2S
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C(F)F
InChIInChI=1S/C5H3F2NO2S/c6-4(7)2-3(5(9)10)11-1-8-2/h1,4H,(H,9,10)
InChIKeyNORMLSCFTVVMDX-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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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 126455181) is 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NORMLSCFTVVMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2NO2S/c6-4(7)2-3(5(9)10)11-1-8-2/h1,4H,(H,9,10).
What are the key properties of 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
4-(difluoromethyl)-1,3-thiazole-5-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 4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 126455181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).