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

C8H8F2N2O3S — CID 162759882

IUPAC2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(=O)NCC(F)F)sc1C(=O)O
InChIInChI=1S/C8H8F2N2O3S/c1-3-5(8(14)15)16-7(12-3)6(13)11-2-4(9)10/h4H,2H2,1H3,(H,11,13)(H,14,15)
InChIKeyXZNLHNYHXMMQAR-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.14
Rot. Bonds4

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

2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 162759882) has the molecular formula C8H8F2N2O3S and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID162759882
Molecular FormulaC8H8F2N2O3S
Molecular Weight250.23 g/mol
Exact Mass250.02
IUPAC Name2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(=O)NCC(F)F)sc1C(=O)O
InChIInChI=1S/C8H8F2N2O3S/c1-3-5(8(14)15)16-7(12-3)6(13)11-2-4(9)10/h4H,2H2,1H3,(H,11,13)(H,14,15)
InChIKeyXZNLHNYHXMMQAR-UHFFFAOYSA-N
XLogP1.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 162759882) is 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C(=O)NCC(F)F)sc1C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XZNLHNYHXMMQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3S/c1-3-5(8(14)15)16-7(12-3)6(13)11-2-4(9)10/h4H,2H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162759882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).