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

C25H18BrCl2NO4S — CID 126196738

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

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126196738) has the molecular formula C25H18BrCl2NO4S and a molecular weight of 579.30 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126196738
• Molecular Formula: C25H18BrCl2NO4S
• Molecular Weight: 579.30 g/mol
• Exact Mass: 576.95
• IUPAC Name: (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H18BrCl2NO4S/c1-2-32-21-11-16(19(26)13-22(21)33-14-15-5-3-4-6-20(15)28)12-23-24(30)29(25(31)34-23)18-9-7-17(27)8-10-18/h3-13H,2,14H2,1H3/b23-12+
• InChIKey: OSCKCOGXZHOBKB-FSJBWODESA-N
• XLogP: 7.97
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.30
LogP ≤ 5	7.97
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-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126196738) is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCc1ccccc1Cl.

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

The InChIKey is OSCKCOGXZHOBKB-FSJBWODESA-N. The full InChI is InChI=1S/C25H18BrCl2NO4S/c1-2-32-21-11-16(19(26)13-22(21)33-14-15-5-3-4-6-20(15)28)12-23-24(30)29(25(31)34-23)18-9-7-17(27)8-10-18/h3-13H,2,14H2,1H3/b23-12+.

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

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 579.30 g/mol, XLogP of 7.97, 7 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-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126196738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).