4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid

C27H31NO5S — CID 54392334

About 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid

4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid (PubChem CID 54392334) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid
• PubChem CID: 54392334
• Molecular Formula: C27H31NO5S
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.19
• IUPAC Name: 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid
• SMILES: Cc1nc(C(=O)COc2ccc(OCCCCCc3ccccc3)cc2)sc1CCCC(=O)O
• InChI: InChI=1S/C27H31NO5S/c1-20-25(12-8-13-26(30)31)34-27(28-20)24(29)19-33-23-16-14-22(15-17-23)32-18-7-3-6-11-21-9-4-2-5-10-21/h2,4-5,9-10,14-17H,3,6-8,11-13,18-19H2,1H3,(H,30,31)
• InChIKey: VHNFSWCKNQHCNU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid?

The IUPAC name of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid (CID 54392334) is 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid.

What is the SMILES notation for 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid?

The canonical SMILES for 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid is Cc1nc(C(=O)COc2ccc(OCCCCCc3ccccc3)cc2)sc1CCCC(=O)O.

What is the InChIKey of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid?

The InChIKey is VHNFSWCKNQHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20-25(12-8-13-26(30)31)34-27(28-20)24(29)19-33-23-16-14-22(15-17-23)32-18-7-3-6-11-21-9-4-2-5-10-21/h2,4-5,9-10,14-17H,3,6-8,11-13,18-19H2,1H3,(H,30,31).

What are the key properties of 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid?

4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 481.61 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methyl-2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 54392334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).