2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C30H29N3O7S — CID 126378536

About 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126378536) has the molecular formula C30H29N3O7S and a molecular weight of 575.64 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126378536
• Molecular Formula: C30H29N3O7S
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.17
• IUPAC Name: 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H29N3O7S/c1-5-39-25-14-21(9-10-24(25)40-17-22-7-6-8-23(13-22)33(37)38)15-26-29(35)32(30(36)41-26)16-27(34)31-28-19(3)11-18(2)12-20(28)4/h6-15H,5,16-17H2,1-4H3,(H,31,34)/b26-15+
• InChIKey: IVOJNOIWJXZREW-CVKSISIWSA-N
• XLogP: 6.17
• 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	575.64
LogP ≤ 5	6.17
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-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126378536) is 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is IVOJNOIWJXZREW-CVKSISIWSA-N. The full InChI is InChI=1S/C30H29N3O7S/c1-5-39-25-14-21(9-10-24(25)40-17-22-7-6-8-23(13-22)33(37)38)15-26-29(35)32(30(36)41-26)16-27(34)31-28-19(3)11-18(2)12-20(28)4/h6-15H,5,16-17H2,1-4H3,(H,31,34)/b26-15+.

What are the key properties of 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 575.64 g/mol, XLogP of 6.17, 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-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126378536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).