2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

C22H23NO4S — CID 20984485

About 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 20984485) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 20984485
• Molecular Formula: C22H23NO4S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.13
• IUPAC Name: 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(OCCOc2ccccc2-c2nc(C(=O)O)cs2)ccc1C(C)C
• InChI: InChI=1S/C22H23NO4S/c1-14(2)17-9-8-16(12-15(17)3)26-10-11-27-20-7-5-4-6-18(20)21-23-19(13-28-21)22(24)25/h4-9,12-14H,10-11H2,1-3H3,(H,24,25)
• InChIKey: WJVHZPKWGLJVFL-UHFFFAOYSA-N
• XLogP: 5.40
• 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	5.40
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-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid (CID 20984485) is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(OCCOc2ccccc2-c2nc(C(=O)O)cs2)ccc1C(C)C.

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

The InChIKey is WJVHZPKWGLJVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-14(2)17-9-8-16(12-15(17)3)26-10-11-27-20-7-5-4-6-18(20)21-23-19(13-28-21)22(24)25/h4-9,12-14H,10-11H2,1-3H3,(H,24,25).

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

2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 20984485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).