N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C26H18Cl3N3O2S — CID 5205578

About N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 5205578) has the molecular formula C26H18Cl3N3O2S and a molecular weight of 542.88 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 5205578
• Molecular Formula: C26H18Cl3N3O2S
• Molecular Weight: 542.88 g/mol
• Exact Mass: 541.02
• IUPAC Name: N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H18Cl3N3O2S/c27-18-6-9-20(10-7-18)32-25(34)23(13-17-12-19(28)8-11-22(17)29)35-26(32)21(14-30)24(33)31-15-16-4-2-1-3-5-16/h1-12,23H,13,15H2,(H,31,33)
• InChIKey: GZSCILAKGYFHHU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.88
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 5205578) is N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

What is the SMILES notation for N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The canonical SMILES for N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The InChIKey is GZSCILAKGYFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N3O2S/c27-18-6-9-20(10-7-18)32-25(34)23(13-17-12-19(28)8-11-22(17)29)35-26(32)21(14-30)24(33)31-15-16-4-2-1-3-5-16/h1-12,23H,13,15H2,(H,31,33).

What are the key properties of N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 542.88 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 5205578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).