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

C26H20ClN3O2S — CID 3812004

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

N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 3812004) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 3812004
• Molecular Formula: C26H20ClN3O2S
• Molecular Weight: 473.99 g/mol
• Exact Mass: 473.10
• IUPAC Name: N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C26H20ClN3O2S/c27-20-13-11-18(12-14-20)15-23-25(32)30(21-9-5-2-6-10-21)26(33-23)22(16-28)24(31)29-17-19-7-3-1-4-8-19/h1-14,23H,15,17H2,(H,29,31)
• InChIKey: DNTAOGUSSXZDSR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.99
LogP ≤ 5	5.08
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-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 3812004) is N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

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

The canonical SMILES for N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccccc1.

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

The InChIKey is DNTAOGUSSXZDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c27-20-13-11-18(12-14-20)15-23-25(32)30(21-9-5-2-6-10-21)26(33-23)22(16-28)24(31)29-17-19-7-3-1-4-8-19/h1-14,23H,15,17H2,(H,29,31).

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

N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 473.99 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 3812004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).