2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H22IN3O4S — CID 137080866

About 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 137080866) has the molecular formula C26H22IN3O4S and a molecular weight of 599.45 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 137080866
• Molecular Formula: C26H22IN3O4S
• Molecular Weight: 599.45 g/mol
• Exact Mass: 599.04
• IUPAC Name: 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H22IN3O4S/c1-16-8-10-19(11-9-16)29-26-30-25(32)22(35-26)14-17-12-20(27)24(21(13-17)33-2)34-15-23(31)28-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31)(H,29,30,32)/b22-14+
• InChIKey: BHEKQCNUDDFWIC-HYARGMPZSA-N
• XLogP: 5.52
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.45
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 137080866) is 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is BHEKQCNUDDFWIC-HYARGMPZSA-N. The full InChI is InChI=1S/C26H22IN3O4S/c1-16-8-10-19(11-9-16)29-26-30-25(32)22(35-26)14-17-12-20(27)24(21(13-17)33-2)34-15-23(31)28-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31)(H,29,30,32)/b22-14+.

What are the key properties of 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 599.45 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-6-methoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 137080866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).