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

C28H24BrN3O7S — CID 126165213

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

2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126165213) has the molecular formula C28H24BrN3O7S and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126165213
• Molecular Formula: C28H24BrN3O7S
• Molecular Weight: 626.49 g/mol
• Exact Mass: 625.05
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H24BrN3O7S/c1-3-38-23-13-19(12-22(29)26(23)39-16-18-7-9-21(10-8-18)32(36)37)14-24-27(34)31(28(35)40-24)15-25(33)30-20-6-4-5-17(2)11-20/h4-14H,3,15-16H2,1-2H3,(H,30,33)/b24-14+
• InChIKey: YPZRVEGXCOPZAB-ZVHZXABRSA-N
• XLogP: 6.32
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126165213) is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YPZRVEGXCOPZAB-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H24BrN3O7S/c1-3-38-23-13-19(12-22(29)26(23)39-16-18-7-9-21(10-8-18)32(36)37)14-24-27(34)31(28(35)40-24)15-25(33)30-20-6-4-5-17(2)11-20/h4-14H,3,15-16H2,1-2H3,(H,30,33)/b24-14+.

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

2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 626.49 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126165213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).