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

C25H17BrClN3O2S — CID 3322823

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

2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide (PubChem CID 3322823) has the molecular formula C25H17BrClN3O2S and a molecular weight of 538.85 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide.

Molecular Properties

• Compound Name: 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide
• PubChem CID: 3322823
• Molecular Formula: C25H17BrClN3O2S
• Molecular Weight: 538.85 g/mol
• Exact Mass: 536.99
• IUPAC Name: 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide
• SMILES: N#CC(C(=O)Nc1ccccc1Cl)=C1SC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C25H17BrClN3O2S/c26-17-12-10-16(11-13-17)14-22-24(32)30(18-6-2-1-3-7-18)25(33-22)19(15-28)23(31)29-21-9-5-4-8-20(21)27/h1-13,22H,14H2,(H,29,31)
• InChIKey: YWHIKYMVAUFSQK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.85
LogP ≤ 5	6.17
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-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide?

The IUPAC name of 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide (CID 3322823) is 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide.

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

The canonical SMILES for 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide is N#CC(C(=O)Nc1ccccc1Cl)=C1SC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1.

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

The InChIKey is YWHIKYMVAUFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O2S/c26-17-12-10-16(11-13-17)14-22-24(32)30(18-6-2-1-3-7-18)25(33-22)19(15-28)23(31)29-21-9-5-4-8-20(21)27/h1-13,22H,14H2,(H,29,31).

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

2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide has a molecular weight of 538.85 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide is sourced from PubChem (CID 3322823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).