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

C8H9F3N2O2S — CID 115522391

IUPAC5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)2-1-3-12-6-5(7(14)15)13-4-16-6/h4,12H,1-3H2,(H,14,15)
InChIKeyOIBUHFNKRWMGMI-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.60
Rot. Bonds5

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

5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115522391) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115522391
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)2-1-3-12-6-5(7(14)15)13-4-16-6/h4,12H,1-3H2,(H,14,15)
InChIKeyOIBUHFNKRWMGMI-UHFFFAOYSA-N
XLogP2.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.60
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 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid (CID 115522391) is 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCCCC(F)(F)F.
What is the InChIKey of 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is OIBUHFNKRWMGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)2-1-3-12-6-5(7(14)15)13-4-16-6/h4,12H,1-3H2,(H,14,15).
What are the key properties of 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid?
5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115522391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).