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

C28H24BrFN2O6S — CID 126263514

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

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126263514) has the molecular formula C28H24BrFN2O6S and a molecular weight of 615.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126263514
• Molecular Formula: C28H24BrFN2O6S
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.05
• IUPAC Name: 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H24BrFN2O6S/c1-3-37-23-13-18(12-20(29)26(23)38-16-17-8-10-19(30)11-9-17)14-24-27(34)32(28(35)39-24)15-25(33)31-21-6-4-5-7-22(21)36-2/h4-14H,3,15-16H2,1-2H3,(H,31,33)/b24-14-
• InChIKey: SDRNHUDSIHEECH-OYKKKHCWSA-N
• XLogP: 6.25
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 126263514) is 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Br)c1OCc1ccc(F)cc1.

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

The InChIKey is SDRNHUDSIHEECH-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24BrFN2O6S/c1-3-37-23-13-18(12-20(29)26(23)38-16-17-8-10-19(30)11-9-17)14-24-27(34)32(28(35)39-24)15-25(33)31-21-6-4-5-7-22(21)36-2/h4-14H,3,15-16H2,1-2H3,(H,31,33)/b24-14-.

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

2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 615.48 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126263514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).