5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C12H10F3NO3S2 — CID 103146539

IUPAC5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(CCOCC(F)(F)F)n2)c1
InChIInChI=1S/C12H10F3NO3S2/c13-12(14,15)6-19-2-1-10-16-8(5-21-10)9-3-7(4-20-9)11(17)18/h3-5H,1-2,6H2,(H,17,18)
InChIKeyKPCFYPOREZKPAK-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.69
Rot. Bonds6

About 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 103146539) has the molecular formula C12H10F3NO3S2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID103146539
Molecular FormulaC12H10F3NO3S2
Molecular Weight337.34 g/mol
Exact Mass337.01
IUPAC Name5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(CCOCC(F)(F)F)n2)c1
InChIInChI=1S/C12H10F3NO3S2/c13-12(14,15)6-19-2-1-10-16-8(5-21-10)9-3-7(4-20-9)11(17)18/h3-5H,1-2,6H2,(H,17,18)
InChIKeyKPCFYPOREZKPAK-UHFFFAOYSA-N
XLogP3.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-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-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 103146539) is 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1csc(-c2csc(CCOCC(F)(F)F)n2)c1.
What is the InChIKey of 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is KPCFYPOREZKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S2/c13-12(14,15)6-19-2-1-10-16-8(5-21-10)9-3-7(4-20-9)11(17)18/h3-5H,1-2,6H2,(H,17,18).
What are the key properties of 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 337.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 103146539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).