2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide

C27H22ClN3O2S — CID 5195850

About 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide

2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide (PubChem CID 5195850) has the molecular formula C27H22ClN3O2S and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 5195850
• Molecular Formula: C27H22ClN3O2S
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.11
• IUPAC Name: 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)C(C#N)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccccc1
• InChI: InChI=1S/C27H22ClN3O2S/c1-17-9-8-10-18(2)24(17)30-25(32)21(16-29)27-31(20-12-4-3-5-13-20)26(33)23(34-27)15-19-11-6-7-14-22(19)28/h3-14,23H,15H2,1-2H3,(H,30,32)
• InChIKey: FVALOFSEFLAQMT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	6.02
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 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide (CID 5195850) is 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C(C#N)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccccc1.

What is the InChIKey of 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is FVALOFSEFLAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2S/c1-17-9-8-10-18(2)24(17)30-25(32)21(16-29)27-31(20-12-4-3-5-13-20)26(33)23(34-27)15-19-11-6-7-14-22(19)28/h3-14,23H,15H2,1-2H3,(H,30,32).

What are the key properties of 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide?

2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 488.01 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 5195850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).