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

C29H26IN3O7S — CID 126187155

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

N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126187155) has the molecular formula C29H26IN3O7S and a molecular weight of 687.51 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126187155
• Molecular Formula: C29H26IN3O7S
• Molecular Weight: 687.51 g/mol
• Exact Mass: 687.05
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H26IN3O7S/c1-4-39-24-13-20(12-22(30)27(24)40-16-19-6-8-21(9-7-19)33(37)38)14-25-28(35)32(29(36)41-25)15-26(34)31-23-10-5-17(2)11-18(23)3/h5-14H,4,15-16H2,1-3H3,(H,31,34)/b25-14+
• InChIKey: UAPOCHSXQVDDBE-AFUMVMLFSA-N
• XLogP: 6.47
• 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	687.51
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126187155) is N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is UAPOCHSXQVDDBE-AFUMVMLFSA-N. The full InChI is InChI=1S/C29H26IN3O7S/c1-4-39-24-13-20(12-22(30)27(24)40-16-19-6-8-21(9-7-19)33(37)38)14-25-28(35)32(29(36)41-25)15-26(34)31-23-10-5-17(2)11-18(23)3/h5-14H,4,15-16H2,1-3H3,(H,31,34)/b25-14+.

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

N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 687.51 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126187155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).