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

C22H21IN2O5S — CID 126164684

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

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126164684) has the molecular formula C22H21IN2O5S and a molecular weight of 552.39 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126164684
• Molecular Formula: C22H21IN2O5S
• Molecular Weight: 552.39 g/mol
• Exact Mass: 552.02
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)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)c1O
• InChI: InChI=1S/C22H21IN2O5S/c1-4-30-16-9-14(8-15(23)20(16)27)10-17-21(28)25(22(29)31-17)11-18(26)24-19-12(2)6-5-7-13(19)3/h5-10,27H,4,11H2,1-3H3,(H,24,26)/b17-10+
• InChIKey: SSVAAIPDLVBVEL-LICLKQGHSA-N
• XLogP: 4.69
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126164684) is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)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)c1O.

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

The InChIKey is SSVAAIPDLVBVEL-LICLKQGHSA-N. The full InChI is InChI=1S/C22H21IN2O5S/c1-4-30-16-9-14(8-15(23)20(16)27)10-17-21(28)25(22(29)31-17)11-18(26)24-19-12(2)6-5-7-13(19)3/h5-10,27H,4,11H2,1-3H3,(H,24,26)/b17-10+.

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

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 552.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 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-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126164684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).