2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

C27H20BrCl3N2O5S — CID 126255673

About 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide

2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126255673) has the molecular formula C27H20BrCl3N2O5S and a molecular weight of 670.80 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126255673
• Molecular Formula: C27H20BrCl3N2O5S
• Molecular Weight: 670.80 g/mol
• Exact Mass: 667.93
• IUPAC Name: 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H20BrCl3N2O5S/c1-2-37-22-11-16(9-17(28)25(22)38-14-15-7-8-18(29)20(31)10-15)12-23-26(35)33(27(36)39-23)13-24(34)32-21-6-4-3-5-19(21)30/h3-12H,2,13-14H2,1H3,(H,32,34)/b23-12+
• InChIKey: UKIKBLCAHCXLKD-FSJBWODESA-N
• XLogP: 8.06
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126255673) is 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The InChIKey is UKIKBLCAHCXLKD-FSJBWODESA-N. The full InChI is InChI=1S/C27H20BrCl3N2O5S/c1-2-37-22-11-16(9-17(28)25(22)38-14-15-7-8-18(29)20(31)10-15)12-23-26(35)33(27(36)39-23)13-24(34)32-21-6-4-3-5-19(21)30/h3-12H,2,13-14H2,1H3,(H,32,34)/b23-12+.

What are the key properties of 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 670.80 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126255673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).