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

C25H18Cl3N3O3S — CID 137073763

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

2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 137073763) has the molecular formula C25H18Cl3N3O3S and a molecular weight of 546.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 137073763
• Molecular Formula: C25H18Cl3N3O3S
• Molecular Weight: 546.86 g/mol
• Exact Mass: 545.01
• IUPAC Name: 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1Cl
• InChI: InChI=1S/C25H18Cl3N3O3S/c1-14-2-6-19(12-20(14)28)29-23(32)13-34-21-9-5-17(27)10-15(21)11-22-24(33)31-25(35-22)30-18-7-3-16(26)4-8-18/h2-12H,13H2,1H3,(H,29,32)(H,30,31,33)/b22-11-
• InChIKey: CRFBTVGWMXCGRB-JJFYIABZSA-N
• XLogP: 6.86
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.86
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 137073763) is 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1Cl.

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

The InChIKey is CRFBTVGWMXCGRB-JJFYIABZSA-N. The full InChI is InChI=1S/C25H18Cl3N3O3S/c1-14-2-6-19(12-20(14)28)29-23(32)13-34-21-9-5-17(27)10-15(21)11-22-24(33)31-25(35-22)30-18-7-3-16(26)4-8-18/h2-12H,13H2,1H3,(H,29,32)(H,30,31,33)/b22-11-.

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

2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 546.86 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 137073763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).