(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C24H16BrCl2NO4S — CID 126214742

About (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126214742) has the molecular formula C24H16BrCl2NO4S and a molecular weight of 565.27 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126214742
• Molecular Formula: C24H16BrCl2NO4S
• Molecular Weight: 565.27 g/mol
• Exact Mass: 562.94
• IUPAC Name: (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H16BrCl2NO4S/c1-31-20-9-15(19(25)12-21(20)32-13-14-5-7-16(26)8-6-14)10-22-23(29)28(24(30)33-22)18-4-2-3-17(27)11-18/h2-12H,13H2,1H3/b22-10+
• InChIKey: CSAKEBROZDZIJZ-LSHDLFTRSA-N
• XLogP: 7.58
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.27
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126214742) is (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCc1ccc(Cl)cc1.

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

The InChIKey is CSAKEBROZDZIJZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H16BrCl2NO4S/c1-31-20-9-15(19(25)12-21(20)32-13-14-5-7-16(26)8-6-14)10-22-23(29)28(24(30)33-22)18-4-2-3-17(27)11-18/h2-12H,13H2,1H3/b22-10+.

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

(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 565.27 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126214742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).