2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

C30H28IN3O6S — CID 126151266

About 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 126151266) has the molecular formula C30H28IN3O6S and a molecular weight of 685.54 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 126151266
• Molecular Formula: C30H28IN3O6S
• Molecular Weight: 685.54 g/mol
• Exact Mass: 685.07
• IUPAC Name: 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(I)c1OCc1ccccc1
• InChI: InChI=1S/C30H28IN3O6S/c1-38-25-16-21(15-24(31)28(25)40-19-20-5-3-2-4-6-20)17-26-29(36)34(30(37)41-26)18-27(35)32-22-7-9-23(10-8-22)33-11-13-39-14-12-33/h2-10,15-17H,11-14,18-19H2,1H3,(H,32,35)/b26-17+
• InChIKey: LZCGGJGMNIXELR-YZSQISJMSA-N
• XLogP: 5.39
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 126151266) is 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(I)c1OCc1ccccc1.

What is the InChIKey of 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is LZCGGJGMNIXELR-YZSQISJMSA-N. The full InChI is InChI=1S/C30H28IN3O6S/c1-38-25-16-21(15-24(31)28(25)40-19-20-5-3-2-4-6-20)17-26-29(36)34(30(37)41-26)18-27(35)32-22-7-9-23(10-8-22)33-11-13-39-14-12-33/h2-10,15-17H,11-14,18-19H2,1H3,(H,32,35)/b26-17+.

What are the key properties of 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide?

2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 685.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 126151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).