2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

C22H21IN2O5S — CID 126175447

About 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126175447) has the molecular formula C22H21IN2O5S and a molecular weight of 552.39 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126175447
• Molecular Formula: C22H21IN2O5S
• Molecular Weight: 552.39 g/mol
• Exact Mass: 552.02
• IUPAC Name: 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H21IN2O5S/c1-4-30-20-16(23)9-14(10-17(20)29-3)11-18-21(27)25(22(28)31-18)12-19(26)24-15-7-5-6-13(2)8-15/h5-11H,4,12H2,1-3H3,(H,24,26)/b18-11+
• InChIKey: PKDBNMOXZWDNAI-WOJGMQOQSA-N
• XLogP: 4.68
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126175447) is 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC.

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

The InChIKey is PKDBNMOXZWDNAI-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21IN2O5S/c1-4-30-20-16(23)9-14(10-17(20)29-3)11-18-21(27)25(22(28)31-18)12-19(26)24-15-7-5-6-13(2)8-15/h5-11H,4,12H2,1-3H3,(H,24,26)/b18-11+.

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

2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 552.39 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126175447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).