2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide

C28H23BrClFN2O5S — CID 126269233

About 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 126269233) has the molecular formula C28H23BrClFN2O5S and a molecular weight of 633.92 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• PubChem CID: 126269233
• Molecular Formula: C28H23BrClFN2O5S
• Molecular Weight: 633.92 g/mol
• Exact Mass: 632.02
• IUPAC Name: 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C28H23BrClFN2O5S/c1-3-37-23-11-17(10-20(29)26(23)38-15-18-6-4-5-7-21(18)31)12-24-27(35)33(28(36)39-24)14-25(34)32-22-13-19(30)9-8-16(22)2/h4-13H,3,14-15H2,1-2H3,(H,32,34)/b24-12-
• InChIKey: LKNQDEAUGDWMKK-MSXFZWOLSA-N
• XLogP: 7.20
• 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	633.92
LogP ≤ 5	7.20
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-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (CID 126269233) is 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The InChIKey is LKNQDEAUGDWMKK-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H23BrClFN2O5S/c1-3-37-23-11-17(10-20(29)26(23)38-15-18-6-4-5-7-21(18)31)12-24-27(35)33(28(36)39-24)14-25(34)32-22-13-19(30)9-8-16(22)2/h4-13H,3,14-15H2,1-2H3,(H,32,34)/b24-12-.

What are the key properties of 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 633.92 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 126269233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).