4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid

C22H23NO4S — CID 20991114

About 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 20991114) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 20991114
• Molecular Formula: C22H23NO4S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.13
• IUPAC Name: 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
• SMILES: CCc1nc(-c2cccc(OC)c2OCCCc2ccccc2)sc1C(=O)O
• InChI: InChI=1S/C22H23NO4S/c1-3-17-20(22(24)25)28-21(23-17)16-12-7-13-18(26-2)19(16)27-14-8-11-15-9-5-4-6-10-15/h4-7,9-10,12-13H,3,8,11,14H2,1-2H3,(H,24,25)
• InChIKey: BTQFNXXYFYWLRR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	5.09
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-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 20991114) is 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid.

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

The canonical SMILES for 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cccc(OC)c2OCCCc2ccccc2)sc1C(=O)O.

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

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

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

4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[3-methoxy-2-(3-phenylpropoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20991114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).