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

C22H23NO4S — CID 22681892

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

4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 22681892) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 22681892
• Molecular Formula: C22H23NO4S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.13
• IUPAC Name: 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1ccc(C)c(OCCOc2ccccc2-c2nc(C)c(C(=O)O)s2)c1C
• InChI: InChI=1S/C22H23NO4S/c1-13-9-10-14(2)19(15(13)3)27-12-11-26-18-8-6-5-7-17(18)21-23-16(4)20(28-21)22(24)25/h5-10H,11-12H2,1-4H3,(H,24,25)
• InChIKey: CAIRQMBXBWMCDN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	5.20
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 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid (CID 22681892) is 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid is Cc1ccc(C)c(OCCOc2ccccc2-c2nc(C)c(C(=O)O)s2)c1C.

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

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

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

4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22681892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).