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

C24H18BrF2NO2S2 — CID 126155683

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

(5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126155683) has the molecular formula C24H18BrF2NO2S2 and a molecular weight of 534.45 g/mol. Its IUPAC name is (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126155683
• Molecular Formula: C24H18BrF2NO2S2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 532.99
• IUPAC Name: (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1[C@@H](Cc2cc(Br)ccc2OCc2ccc(F)cc2)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H18BrF2NO2S2/c25-18-5-10-21(30-14-16-3-8-20(27)9-4-16)17(11-18)12-22-23(29)28(24(31)32-22)13-15-1-6-19(26)7-2-15/h1-11,22H,12-14H2/t22-/m1/s1
• InChIKey: FGVQQEFCGHZBPD-JOCHJYFZSA-N
• XLogP: 6.28
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	6.28
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 (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126155683) is (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1[C@@H](Cc2cc(Br)ccc2OCc2ccc(F)cc2)SC(=S)N1Cc1ccc(F)cc1.

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

The InChIKey is FGVQQEFCGHZBPD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18BrF2NO2S2/c25-18-5-10-21(30-14-16-3-8-20(27)9-4-16)17(11-18)12-22-23(29)28(24(31)32-22)13-15-1-6-19(26)7-2-15/h1-11,22H,12-14H2/t22-/m1/s1.

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

(5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.45 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126155683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).