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

C25H19Cl2N3O3S — CID 16633642

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

2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 16633642) has the molecular formula C25H19Cl2N3O3S and a molecular weight of 512.42 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 16633642
• Molecular Formula: C25H19Cl2N3O3S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.05
• IUPAC Name: 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H19Cl2N3O3S/c1-15-6-8-17(9-7-15)29-23(31)14-33-21-5-3-2-4-16(21)12-22-24(32)30(25(28)34-22)18-10-11-19(26)20(27)13-18/h2-13,28H,14H2,1H3,(H,29,31)/b22-12-,28-25-
• InChIKey: DPFTYXOJBLAGKX-RTKPGXMSSA-N
• XLogP: 6.37
• TPSA: 82.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 16633642) is 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is DPFTYXOJBLAGKX-RTKPGXMSSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c1-15-6-8-17(9-7-15)29-23(31)14-33-21-5-3-2-4-16(21)12-22-24(32)30(25(28)34-22)18-10-11-19(26)20(27)13-18/h2-13,28H,14H2,1H3,(H,29,31)/b22-12-,28-25-.

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

2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 512.42 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16633642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).