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

C28H25IN2O6S — CID 126096014

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126096014) has the molecular formula C28H25IN2O6S and a molecular weight of 644.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126096014
• Molecular Formula: C28H25IN2O6S
• Molecular Weight: 644.49 g/mol
• Exact Mass: 644.05
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccccc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C28H25IN2O6S/c1-3-36-21-11-9-20(10-12-21)30-25(32)16-31-27(33)24(38-28(31)34)15-19-13-22(29)26(23(14-19)35-2)37-17-18-7-5-4-6-8-18/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b24-15+
• InChIKey: NJZQTXJHVSHYSH-BUVRLJJBSA-N
• XLogP: 5.95
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.49
LogP ≤ 5	5.95
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 N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126096014) is N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(I)c(OCc4ccccc4)c(OC)c3)C2=O)cc1.

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

The InChIKey is NJZQTXJHVSHYSH-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25IN2O6S/c1-3-36-21-11-9-20(10-12-21)30-25(32)16-31-27(33)24(38-28(31)34)15-19-13-22(29)26(23(14-19)35-2)37-17-18-7-5-4-6-8-18/h4-15H,3,16-17H2,1-2H3,(H,30,32)/b24-15+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 644.49 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126096014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).