(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H17Br2F2NO3S — CID 126153429

About (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126153429) has the molecular formula C24H17Br2F2NO3S and a molecular weight of 597.28 g/mol. Its IUPAC name is (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126153429
• Molecular Formula: C24H17Br2F2NO3S
• Molecular Weight: 597.28 g/mol
• Exact Mass: 594.93
• IUPAC Name: (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S[C@@H](Cc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H17Br2F2NO3S/c25-19-9-16(10-20(26)22(19)32-13-15-2-1-3-18(28)8-15)11-21-23(30)29(24(31)33-21)12-14-4-6-17(27)7-5-14/h1-10,21H,11-13H2/t21-/m0/s1
• InChIKey: WNSDHKCPJPIKDY-NRFANRHFSA-N
• XLogP: 6.88
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.28
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126153429) is (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@@H](Cc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WNSDHKCPJPIKDY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17Br2F2NO3S/c25-19-9-16(10-20(26)22(19)32-13-15-2-1-3-18(28)8-15)11-21-23(30)29(24(31)33-21)12-14-4-6-17(27)7-5-14/h1-10,21H,11-13H2/t21-/m0/s1.

What are the key properties of (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 597.28 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126153429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).