2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid

C9H9F3N2O3S — CID 116697340

IUPAC2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)NCCCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)2-1-3-13-6(15)7-14-5(4-18-7)8(16)17/h4H,1-3H2,(H,13,15)(H,16,17)
InChIKeyMIRPQHKMAONPPS-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.91
Rot. Bonds5

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

2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697340) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697340
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)NCCCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)2-1-3-13-6(15)7-14-5(4-18-7)8(16)17/h4H,1-3H2,(H,13,15)(H,16,17)
InChIKeyMIRPQHKMAONPPS-UHFFFAOYSA-N
XLogP1.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid (CID 116697340) is 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)NCCCC(F)(F)F)n1.
What is the InChIKey of 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is MIRPQHKMAONPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c10-9(11,12)2-1-3-13-6(15)7-14-5(4-18-7)8(16)17/h4H,1-3H2,(H,13,15)(H,16,17).
What are the key properties of 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).