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

C₈H₉F₂NO₃S — CID 103146563

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

2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 103146563) has the molecular formula C₈H₉F₂NO₃S and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 103146563
• Molecular Formula: C₈H₉F₂NO₃S
• Molecular Weight: 237.23 g/mol
• Exact Mass: 237.03
• IUPAC Name: 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
• SMILES: O=C(O)c1cnc(CCOCC(F)F)s1
• InChI: InChI=1S/C8H9F2NO3S/c9-6(10)4-14-2-1-7-11-3-5(15-7)8(12)13/h3,6H,1-2,4H2,(H,12,13)
• InChIKey: LNMCSZPMTVWJDA-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.23
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (CID 103146563) is 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CCOCC(F)F)s1.

What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is LNMCSZPMTVWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO3S/c9-6(10)4-14-2-1-7-11-3-5(15-7)8(12)13/h3,6H,1-2,4H2,(H,12,13).

What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?

2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.67, 6 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]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103146563 — identifiers, structure, computed properties (public domain)

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