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

C29H26BrN3O7S — CID 126161647

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

2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126161647) has the molecular formula C29H26BrN3O7S and a molecular weight of 640.51 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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126161647
• Molecular Formula: C29H26BrN3O7S
• Molecular Weight: 640.51 g/mol
• Exact Mass: 639.07
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H26BrN3O7S/c1-4-39-24-13-20(12-23(30)27(24)40-16-19-6-9-22(10-7-19)33(37)38)14-25-28(35)32(29(36)41-25)15-26(34)31-21-8-5-17(2)18(3)11-21/h5-14H,4,15-16H2,1-3H3,(H,31,34)/b25-14+
• InChIKey: PPXDIZKMEPNXMV-AFUMVMLFSA-N
• XLogP: 6.63
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.51
LogP ≤ 5	6.63
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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 126161647) is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(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-(3,4-dimethylphenyl)acetamide?

The InChIKey is PPXDIZKMEPNXMV-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H26BrN3O7S/c1-4-39-24-13-20(12-23(30)27(24)40-16-19-6-9-22(10-7-19)33(37)38)14-25-28(35)32(29(36)41-25)15-26(34)31-21-8-5-17(2)18(3)11-21/h5-14H,4,15-16H2,1-3H3,(H,31,34)/b25-14+.

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-(3,4-dimethylphenyl)acetamide?

2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 640.51 g/mol, XLogP of 6.63, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126161647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).