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

C25H16Cl3N3O2S — CID 3776605

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

2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide (PubChem CID 3776605) has the molecular formula C25H16Cl3N3O2S and a molecular weight of 528.85 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
• PubChem CID: 3776605
• Molecular Formula: C25H16Cl3N3O2S
• Molecular Weight: 528.85 g/mol
• Exact Mass: 527.00
• IUPAC Name: 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
• SMILES: N#CC(C(=O)Nc1cc(Cl)ccc1Cl)=C1SC(Cc2cccc(Cl)c2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C25H16Cl3N3O2S/c26-16-6-4-5-15(11-16)12-22-24(33)31(18-7-2-1-3-8-18)25(34-22)19(14-29)23(32)30-21-13-17(27)9-10-20(21)28/h1-11,13,22H,12H2,(H,30,32)
• InChIKey: MLQBXZUHDUMLCQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.85
LogP ≤ 5	6.71
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-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide (CID 3776605) is 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide is N#CC(C(=O)Nc1cc(Cl)ccc1Cl)=C1SC(Cc2cccc(Cl)c2)C(=O)N1c1ccccc1.

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

The InChIKey is MLQBXZUHDUMLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N3O2S/c26-16-6-4-5-15(11-16)12-22-24(33)31(18-7-2-1-3-8-18)25(34-22)19(14-29)23(32)30-21-13-17(27)9-10-20(21)28/h1-11,13,22H,12H2,(H,30,32).

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

2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 528.85 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 3776605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).