2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide

C23H23IN2O6S — CID 126279402

About 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide

2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126279402) has the molecular formula C23H23IN2O6S and a molecular weight of 582.42 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126279402
• Molecular Formula: C23H23IN2O6S
• Molecular Weight: 582.42 g/mol
• Exact Mass: 582.03
• IUPAC Name: 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC
• InChI: InChI=1S/C23H23IN2O6S/c1-4-9-32-21-15(24)10-14(11-18(21)31-3)12-19-22(28)26(23(29)33-19)13-20(27)25-16-7-5-6-8-17(16)30-2/h5-8,10-12H,4,9,13H2,1-3H3,(H,25,27)/b19-12-
• InChIKey: JHGCZBCSYYTQIA-UNOMPAQXSA-N
• XLogP: 4.77
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 126279402) is 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is CCCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC.

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

The InChIKey is JHGCZBCSYYTQIA-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H23IN2O6S/c1-4-9-32-21-15(24)10-14(11-18(21)31-3)12-19-22(28)26(23(29)33-19)13-20(27)25-16-7-5-6-8-17(16)30-2/h5-8,10-12H,4,9,13H2,1-3H3,(H,25,27)/b19-12-.

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

2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 582.42 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126279402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).