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

C27H22FIN2O6S — CID 126244666

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

2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126244666) has the molecular formula C27H22FIN2O6S and a molecular weight of 648.45 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126244666
• Molecular Formula: C27H22FIN2O6S
• Molecular Weight: 648.45 g/mol
• Exact Mass: 648.02
• IUPAC Name: 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4cccc(F)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C27H22FIN2O6S/c1-35-20-8-6-19(7-9-20)30-24(32)14-31-26(33)23(38-27(31)34)13-17-11-21(29)25(22(12-17)36-2)37-15-16-4-3-5-18(28)10-16/h3-13H,14-15H2,1-2H3,(H,30,32)/b23-13+
• InChIKey: AJLCKOKOSVODJT-YDZHTSKRSA-N
• XLogP: 5.70
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.45
LogP ≤ 5	5.70
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-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126244666) is 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4cccc(F)c4)c(OC)c3)C2=O)cc1.

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

The InChIKey is AJLCKOKOSVODJT-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22FIN2O6S/c1-35-20-8-6-19(7-9-20)30-24(32)14-31-26(33)23(38-27(31)34)13-17-11-21(29)25(22(12-17)36-2)37-15-16-4-3-5-18(28)10-16/h3-13H,14-15H2,1-2H3,(H,30,32)/b23-13+.

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

2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 648.45 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126244666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).