2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C25H19I2N3O5S — CID 126272208

About 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126272208) has the molecular formula C25H19I2N3O5S and a molecular weight of 727.32 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126272208
• Molecular Formula: C25H19I2N3O5S
• Molecular Weight: 727.32 g/mol
• Exact Mass: 726.91
• IUPAC Name: 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(I)c1OCc1ccccn1
• InChI: InChI=1S/C25H19I2N3O5S/c1-34-20-11-15(10-19(27)23(20)35-14-18-4-2-3-9-28-18)12-21-24(32)30(25(33)36-21)13-22(31)29-17-7-5-16(26)6-8-17/h2-12H,13-14H2,1H3,(H,29,31)/b21-12-
• InChIKey: VVMMPTMTOLSWLC-MTJSOVHGSA-N
• XLogP: 5.55
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.32
LogP ≤ 5	5.55
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-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126272208) is 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(I)c1OCc1ccccn1.

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

The InChIKey is VVMMPTMTOLSWLC-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H19I2N3O5S/c1-34-20-11-15(10-19(27)23(20)35-14-18-4-2-3-9-28-18)12-21-24(32)30(25(33)36-21)13-22(31)29-17-7-5-16(26)6-8-17/h2-12H,13-14H2,1H3,(H,29,31)/b21-12-.

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

2-[(5Z)-5-[[3-iodo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 727.32 g/mol, XLogP of 5.55, 8 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-(pyridin-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126272208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).