2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide

C29H28IN3O5S — CID 137139297

About 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide

2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 137139297) has the molecular formula C29H28IN3O5S and a molecular weight of 657.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 137139297
• Molecular Formula: C29H28IN3O5S
• Molecular Weight: 657.53 g/mol
• Exact Mass: 657.08
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4)c(OCC)c3)S2)cc1
• InChI: InChI=1S/C29H28IN3O5S/c1-4-36-22-12-10-21(11-13-22)32-29-33-28(35)25(39-29)16-19-14-23(30)27(24(15-19)37-5-2)38-17-26(34)31-20-8-6-18(3)7-9-20/h6-16H,4-5,17H2,1-3H3,(H,31,34)(H,32,33,35)/b25-16+
• InChIKey: JYLNXWUOCXLJDH-PCLIKHOPSA-N
• XLogP: 6.31
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 137139297) is 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(C)cc4)c(OCC)c3)S2)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is JYLNXWUOCXLJDH-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H28IN3O5S/c1-4-36-22-12-10-21(11-13-22)32-29-33-28(35)25(39-29)16-19-14-23(30)27(24(15-19)37-5-2)38-17-26(34)31-20-8-6-18(3)7-9-20/h6-16H,4-5,17H2,1-3H3,(H,31,34)(H,32,33,35)/b25-16+.

What are the key properties of 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 657.53 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 137139297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).