N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C26H19Cl2N3O2S — CID 5236297

About N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 5236297) has the molecular formula C26H19Cl2N3O2S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 5236297
• Molecular Formula: C26H19Cl2N3O2S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.06
• IUPAC Name: N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccccc1
• InChI: InChI=1S/C26H19Cl2N3O2S/c27-21-13-7-10-18(23(21)28)14-22-25(33)31(19-11-5-2-6-12-19)26(34-22)20(15-29)24(32)30-16-17-8-3-1-4-9-17/h1-13,22H,14,16H2,(H,30,32)
• InChIKey: VXDHHKZAQOKADE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	5.74
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-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 5236297) is N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is N#CC(C(=O)NCc1ccccc1)=C1SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccccc1.

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

The InChIKey is VXDHHKZAQOKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2S/c27-21-13-7-10-18(23(21)28)14-22-25(33)31(19-11-5-2-6-12-19)26(34-22)20(15-29)24(32)30-16-17-8-3-1-4-9-17/h1-13,22H,14,16H2,(H,30,32).

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

N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 508.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 5236297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).