N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C23H23IN2O5S — CID 126180109

About N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126180109) has the molecular formula C23H23IN2O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126180109
• Molecular Formula: C23H23IN2O5S
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.04
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(I)c1OC
• InChI: InChI=1S/C23H23IN2O5S/c1-5-31-17-10-15(9-16(24)21(17)30-4)11-18-22(28)26(23(29)32-18)12-19(27)25-20-13(2)7-6-8-14(20)3/h6-11H,5,12H2,1-4H3,(H,25,27)/b18-11+
• InChIKey: KRISCWYRNWZVFS-WOJGMQOQSA-N
• XLogP: 4.99
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	4.99
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 N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126180109) is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(I)c1OC.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is KRISCWYRNWZVFS-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23IN2O5S/c1-5-31-17-10-15(9-16(24)21(17)30-4)11-18-22(28)26(23(29)32-18)12-19(27)25-20-13(2)7-6-8-14(20)3/h6-11H,5,12H2,1-4H3,(H,25,27)/b18-11+.

What are the key properties of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 566.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126180109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).