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

C24H18BrClFNO3S — CID 126150745

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

(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126150745) has the molecular formula C24H18BrClFNO3S and a molecular weight of 534.83 g/mol. Its IUPAC name is (5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126150745
• Molecular Formula: C24H18BrClFNO3S
• Molecular Weight: 534.83 g/mol
• Exact Mass: 532.99
• IUPAC Name: (5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S[C@@H](Cc2cc(Br)ccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H18BrClFNO3S/c25-18-7-10-21(31-14-16-3-1-2-4-20(16)27)17(11-18)12-22-23(29)28(24(30)32-22)13-15-5-8-19(26)9-6-15/h1-11,22H,12-14H2/t22-/m0/s1
• InChIKey: JVZWFLUJKOUAJC-QFIPXVFZSA-N
• XLogP: 6.63
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.83
LogP ≤ 5	6.63
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-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126150745) is (5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S[C@@H](Cc2cc(Br)ccc2OCc2ccccc2F)C(=O)N1Cc1ccc(Cl)cc1.

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

The InChIKey is JVZWFLUJKOUAJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18BrClFNO3S/c25-18-7-10-21(31-14-16-3-1-2-4-20(16)27)17(11-18)12-22-23(29)28(24(30)32-22)13-15-5-8-19(26)9-6-15/h1-11,22H,12-14H2/t22-/m0/s1.

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

(5S)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 534.83 g/mol, XLogP of 6.63, 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-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126150745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).