(5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19F2NO2S2 — CID 126149664

About (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126149664) has the molecular formula C24H19F2NO2S2 and a molecular weight of 455.55 g/mol. Its IUPAC name is (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126149664
• Molecular Formula: C24H19F2NO2S2
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.08
• IUPAC Name: (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1[C@H](Cc2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H19F2NO2S2/c25-19-7-1-17(2-8-19)14-27-23(28)22(31-24(27)30)13-16-5-11-21(12-6-16)29-15-18-3-9-20(26)10-4-18/h1-12,22H,13-15H2/t22-/m0/s1
• InChIKey: DUAYIPWFLCFMPA-QFIPXVFZSA-N
• XLogP: 5.52
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126149664) is (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1[C@H](Cc2ccc(OCc3ccc(F)cc3)cc2)SC(=S)N1Cc1ccc(F)cc1.

What is the InChIKey of (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DUAYIPWFLCFMPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19F2NO2S2/c25-19-7-1-17(2-8-19)14-27-23(28)22(31-24(27)30)13-16-5-11-21(12-6-16)29-15-18-3-9-20(26)10-4-18/h1-12,22H,13-15H2/t22-/m0/s1.

What are the key properties of (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126149664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).