2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid

C11H15F2NO3S — CID 103146573

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(CCOCC(F)F)sc1C(=O)O
InChIInChI=1S/C11H15F2NO3S/c1-2-3-7-10(11(15)16)18-9(14-7)4-5-17-6-8(12)13/h8H,2-6H2,1H3,(H,15,16)
InChIKeyGTGGOBAAMYJVEK-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.62
Rot. Bonds8

About 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 103146573) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID103146573
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(CCOCC(F)F)sc1C(=O)O
InChIInChI=1S/C11H15F2NO3S/c1-2-3-7-10(11(15)16)18-9(14-7)4-5-17-6-8(12)13/h8H,2-6H2,1H3,(H,15,16)
InChIKeyGTGGOBAAMYJVEK-UHFFFAOYSA-N
XLogP2.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-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-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 103146573) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(CCOCC(F)F)sc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GTGGOBAAMYJVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-2-3-7-10(11(15)16)18-9(14-7)4-5-17-6-8(12)13/h8H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).