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

C24H17BrCl2FNO2S2 — CID 126148474

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

(5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126148474) has the molecular formula C24H17BrCl2FNO2S2 and a molecular weight of 585.35 g/mol. Its IUPAC name is (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126148474
• Molecular Formula: C24H17BrCl2FNO2S2
• Molecular Weight: 585.35 g/mol
• Exact Mass: 582.92
• IUPAC Name: (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1[C@H](Cc2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)SC(=S)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H17BrCl2FNO2S2/c25-17-4-8-21(31-13-15-3-7-19(26)20(27)9-15)16(10-17)11-22-23(30)29(24(32)33-22)12-14-1-5-18(28)6-2-14/h1-10,22H,11-13H2/t22-/m0/s1
• InChIKey: BYDYDVSQBFMKCE-QFIPXVFZSA-N
• XLogP: 7.45
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.35
LogP ≤ 5	7.45
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-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126148474) is (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1[C@H](Cc2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)SC(=S)N1Cc1ccc(F)cc1.

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

The InChIKey is BYDYDVSQBFMKCE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H17BrCl2FNO2S2/c25-17-4-8-21(31-13-15-3-7-19(26)20(27)9-15)16(10-17)11-22-23(30)29(24(32)33-22)12-14-1-5-18(28)6-2-14/h1-10,22H,11-13H2/t22-/m0/s1.

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

(5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 585.35 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126148474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).