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

C10H11F3N2O3S — CID 116697341

IUPAC2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)NCCCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)3-1-2-4-14-7(16)8-15-6(5-19-8)9(17)18/h5H,1-4H2,(H,14,16)(H,17,18)
InChIKeyLKDAVHWMFJIARJ-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.30
Rot. Bonds6

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

2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697341) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697341
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)NCCCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O3S/c11-10(12,13)3-1-2-4-14-7(16)8-15-6(5-19-8)9(17)18/h5H,1-4H2,(H,14,16)(H,17,18)
InChIKeyLKDAVHWMFJIARJ-UHFFFAOYSA-N
XLogP2.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid (CID 116697341) is 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)NCCCCC(F)(F)F)n1.
What is the InChIKey of 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LKDAVHWMFJIARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c11-10(12,13)3-1-2-4-14-7(16)8-15-6(5-19-8)9(17)18/h5H,1-4H2,(H,14,16)(H,17,18).
What are the key properties of 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).