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

C27H19FIN3O5S — CID 126257576

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

2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126257576) has the molecular formula C27H19FIN3O5S and a molecular weight of 643.43 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126257576
• Molecular Formula: C27H19FIN3O5S
• Molecular Weight: 643.43 g/mol
• Exact Mass: 643.01
• IUPAC Name: 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H19FIN3O5S/c1-36-22-10-16(9-21(29)25(22)37-15-18-6-3-2-5-17(18)13-30)11-23-26(34)32(27(35)38-23)14-24(33)31-20-8-4-7-19(28)12-20/h2-12H,14-15H2,1H3,(H,31,33)/b23-11+
• InChIKey: PYZFJSBPJALSRO-FOKLQQMPSA-N
• XLogP: 5.56
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.43
LogP ≤ 5	5.56
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-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126257576) is 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(I)c1OCc1ccccc1C#N.

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

The InChIKey is PYZFJSBPJALSRO-FOKLQQMPSA-N. The full InChI is InChI=1S/C27H19FIN3O5S/c1-36-22-10-16(9-21(29)25(22)37-15-18-6-3-2-5-17(18)13-30)11-23-26(34)32(27(35)38-23)14-24(33)31-20-8-4-7-19(28)12-20/h2-12H,14-15H2,1H3,(H,31,33)/b23-11+.

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

2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 643.43 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126257576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).