5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one

C26H26FNO4S — CID 76604373

About 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one

5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one (PubChem CID 76604373) has the molecular formula C26H26FNO4S and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one
• PubChem CID: 76604373
• Molecular Formula: C26H26FNO4S
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.16
• IUPAC Name: 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one
• SMILES: COc1ccc(C2C(CCCC(O)c3ccc(F)cc3)SC(=O)N2c2ccccc2)c(O)c1
• InChI: InChI=1S/C26H26FNO4S/c1-32-20-14-15-21(23(30)16-20)25-24(33-26(31)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-25,29-30H,5,8-9H2,1H3
• InChIKey: UXGCRPVIABBHBN-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one?

The IUPAC name of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one (CID 76604373) is 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one.

What is the SMILES notation for 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one?

The canonical SMILES for 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one is COc1ccc(C2C(CCCC(O)c3ccc(F)cc3)SC(=O)N2c2ccccc2)c(O)c1.

What is the InChIKey of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one?

The InChIKey is UXGCRPVIABBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4S/c1-32-20-14-15-21(23(30)16-20)25-24(33-26(31)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-25,29-30H,5,8-9H2,1H3.

What are the key properties of 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one?

5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one has a molecular weight of 467.56 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-(2-hydroxy-4-methoxyphenyl)-3-phenyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 76604373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).