2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol

C26H28FNO3S2 — CID 143299096

About 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol

2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol (PubChem CID 143299096) has the molecular formula C26H28FNO3S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol.

Molecular Properties

• Compound Name: 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol
• PubChem CID: 143299096
• Molecular Formula: C26H28FNO3S2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.15
• IUPAC Name: 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol
• SMILES: COc1ccc(C2C(CCCC(O)c3ccc(F)cc3)SC(S)N2c2ccccc2)c(O)c1
• InChI: InChI=1S/C26H28FNO3S2/c1-31-20-14-15-21(23(30)16-20)25-24(33-26(32)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-26,29-30,32H,5,8-9H2,1H3
• InChIKey: BBOGXSWUXHSLEP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 52.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?

The IUPAC name of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol (CID 143299096) is 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol.

What is the SMILES notation for 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?

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

What is the InChIKey of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?

The InChIKey is BBOGXSWUXHSLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3S2/c1-31-20-14-15-21(23(30)16-20)25-24(33-26(32)28(25)19-6-3-2-4-7-19)9-5-8-22(29)17-10-12-18(27)13-11-17/h2-4,6-7,10-16,22,24-26,29-30,32H,5,8-9H2,1H3.

What are the key properties of 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol?

2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol has a molecular weight of 485.65 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-phenyl-2-sulfanyl-1,3-thiazolidin-4-yl]-5-methoxyphenol is sourced from PubChem (CID 143299096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).