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

C5H3F2NO2S — CID 84767746

IUPAC2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)F)s1
InChIInChI=1S/C5H3F2NO2S/c6-3(7)4-8-1-2(11-4)5(9)10/h1,3H,(H,9,10)
InChIKeyIKIWPZTVHMTSNA-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.78
Rot. Bonds2

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

2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 84767746) has the molecular formula C5H3F2NO2S and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID84767746
Molecular FormulaC5H3F2NO2S
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)F)s1
InChIInChI=1S/C5H3F2NO2S/c6-3(7)4-8-1-2(11-4)5(9)10/h1,3H,(H,9,10)
InChIKeyIKIWPZTVHMTSNA-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

Tizoprolic Acid
CID 65773
5-Thiazolecarboxylic acid, 2-methyl-
CID 98845
5-Thiazolecarboxylic acid, 2-ethyl-
CID 207755
2-Chloro-thiazole-5-carboxylic acid
CID 1481389
Thiazole-5-carboxylic acid
CID 84494
2-Acetyl-1,3-thiazole-5-carboxylic acid
CID 49853468
2-(Methylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 58688333
2-(1,1-Dimethylethyl)-5-thiazolecarboxylic acid
CID 19885529
2-Bromothiazole-5-carboxylic acid
CID 2763210
Ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 15171126
2-Methoxy-1,3-thiazole-5-carboxylic acid
CID 16494897
2-Ethoxy-1,3-thiazole-5-carboxylic acid
CID 16494898

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 84767746) is 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C(F)F)s1.
What is the InChIKey of 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IKIWPZTVHMTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F2NO2S/c6-3(7)4-8-1-2(11-4)5(9)10/h1,3H,(H,9,10).
What are the key properties of 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(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 2-(difluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 84767746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).