2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C23H23IN2O6S — CID 126141323

About 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126141323) has the molecular formula C23H23IN2O6S and a molecular weight of 582.42 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126141323
• Molecular Formula: C23H23IN2O6S
• Molecular Weight: 582.42 g/mol
• Exact Mass: 582.03
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C23H23IN2O6S/c1-3-31-18-12-15(13-19-22(28)26(9-10-30-2)23(29)33-19)11-17(24)21(18)32-14-20(27)25-16-7-5-4-6-8-16/h4-8,11-13H,3,9-10,14H2,1-2H3,(H,25,27)/b19-13+
• InChIKey: PMVOYHHDTGFLDD-CPNJWEJPSA-N
• XLogP: 4.39
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	4.39
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-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126141323) is 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(I)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is PMVOYHHDTGFLDD-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H23IN2O6S/c1-3-31-18-12-15(13-19-22(28)26(9-10-30-2)23(29)33-19)11-17(24)21(18)32-14-20(27)25-16-7-5-4-6-8-16/h4-8,11-13H,3,9-10,14H2,1-2H3,(H,25,27)/b19-13+.

What are the key properties of 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 582.42 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126141323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).