2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H21Cl2N3O4S — CID 137080365

About 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 137080365) has the molecular formula C26H21Cl2N3O4S and a molecular weight of 542.44 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 137080365
• Molecular Formula: C26H21Cl2N3O4S
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.06
• IUPAC Name: 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H21Cl2N3O4S/c1-15-6-9-17(10-7-15)29-23(32)14-35-20-11-8-16(12-21(20)34-2)13-22-25(33)31-26(36-22)30-19-5-3-4-18(27)24(19)28/h3-13H,14H2,1-2H3,(H,29,32)(H,30,31,33)/b22-13+
• InChIKey: OBYSHUWXHAUIIY-LPYMAVHISA-N
• XLogP: 6.22
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 137080365) is 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is OBYSHUWXHAUIIY-LPYMAVHISA-N. The full InChI is InChI=1S/C26H21Cl2N3O4S/c1-15-6-9-17(10-7-15)29-23(32)14-35-20-11-8-16(12-21(20)34-2)13-22-25(33)31-26(36-22)30-19-5-3-4-18(27)24(19)28/h3-13H,14H2,1-2H3,(H,29,32)(H,30,31,33)/b22-13+.

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

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 542.44 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 137080365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).