5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid

C8H9F3N2O3S — CID 64630291

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCOCC(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)3-16-2-1-12-6-5(7(14)15)13-4-17-6/h4,12H,1-3H2,(H,14,15)
InChIKeyBOIHTHXAZPJFEY-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.83
Rot. Bonds6

About 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid

5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64630291) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID64630291
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCOCC(F)(F)F
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)3-16-2-1-12-6-5(7(14)15)13-4-17-6/h4,12H,1-3H2,(H,14,15)
InChIKeyBOIHTHXAZPJFEY-UHFFFAOYSA-N
XLogP1.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-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 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 64630291) is 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCCOCC(F)(F)F.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BOIHTHXAZPJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c9-8(10,11)3-16-2-1-12-6-5(7(14)15)13-4-17-6/h4,12H,1-3H2,(H,14,15).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.23 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64630291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).