2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C22H23NO4S — CID 20984131

About 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 20984131) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 20984131
• Molecular Formula: C22H23NO4S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.13
• IUPAC Name: 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
• SMILES: CCc1nc(-c2ccc(OCCOc3c(C)cccc3C)cc2)sc1C(=O)O
• InChI: InChI=1S/C22H23NO4S/c1-4-18-20(22(24)25)28-21(23-18)16-8-10-17(11-9-16)26-12-13-27-19-14(2)6-5-7-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,24,25)
• InChIKey: KHTMPNJYBHXACT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 20984131) is 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(OCCOc3c(C)cccc3C)cc2)sc1C(=O)O.

What is the InChIKey of 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is KHTMPNJYBHXACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-18-20(22(24)25)28-21(23-18)16-8-10-17(11-9-16)26-12-13-27-19-14(2)6-5-7-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,24,25).

What are the key properties of 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?

2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20984131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).