N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C27H23IN2O5S — CID 126103207

About N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126103207) has the molecular formula C27H23IN2O5S and a molecular weight of 614.46 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126103207
• Molecular Formula: C27H23IN2O5S
• Molecular Weight: 614.46 g/mol
• Exact Mass: 614.04
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(I)cc3)C2=O)cc1
• InChI: InChI=1S/C27H23IN2O5S/c1-2-34-22-13-11-21(12-14-22)29-25(31)16-30-26(32)24(36-27(30)33)15-19-5-3-4-6-23(19)35-17-18-7-9-20(28)10-8-18/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-15+
• InChIKey: LITRCIHTEJAUMI-BUVRLJJBSA-N
• XLogP: 5.94
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
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-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126103207) is N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccc(I)cc3)C2=O)cc1.

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

The InChIKey is LITRCIHTEJAUMI-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23IN2O5S/c1-2-34-22-13-11-21(12-14-22)29-25(31)16-30-26(32)24(36-27(30)33)15-19-5-3-4-6-23(19)35-17-18-7-9-20(28)10-8-18/h3-15H,2,16-17H2,1H3,(H,29,31)/b24-15+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 614.46 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126103207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).