(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H15BrCl3NO3S — CID 124666212

About (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124666212) has the molecular formula C24H15BrCl3NO3S and a molecular weight of 583.72 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666212
• Molecular Formula: C24H15BrCl3NO3S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 580.90
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H15BrCl3NO3S/c25-18-10-15(6-9-21(18)32-13-14-4-7-16(26)8-5-14)11-22-23(30)29(24(31)33-22)12-17-19(27)2-1-3-20(17)28/h1-11H,12-13H2/b22-11+
• InChIKey: DURIRXCZMBVWEW-SSDVNMTOSA-N
• XLogP: 8.22
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124666212) is (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)N1Cc1c(Cl)cccc1Cl.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DURIRXCZMBVWEW-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H15BrCl3NO3S/c25-18-10-15(6-9-21(18)32-13-14-4-7-16(26)8-5-14)11-22-23(30)29(24(31)33-22)12-17-19(27)2-1-3-20(17)28/h1-11H,12-13H2/b22-11+.

What are the key properties of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 583.72 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).