2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one

C25H15ClN4O2S — CID 136651665

About 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one

2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 136651665) has the molecular formula C25H15ClN4O2S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 136651665
• Molecular Formula: C25H15ClN4O2S
• Molecular Weight: 470.94 g/mol
• Exact Mass: 470.06
• IUPAC Name: 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cccc(C(=O)c3ccccc3)c2Cl)SC1=Cc1ccc2nccnc2c1
• InChI: InChI=1S/C25H15ClN4O2S/c26-22-17(23(31)16-5-2-1-3-6-16)7-4-8-19(22)29-25-30-24(32)21(33-25)14-15-9-10-18-20(13-15)28-12-11-27-18/h1-14H,(H,29,30,32)
• InChIKey: BZNKEHQTFRRNEU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 84.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 136651665) is 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(C(=O)c3ccccc3)c2Cl)SC1=Cc1ccc2nccnc2c1.

What is the InChIKey of 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one?

The InChIKey is BZNKEHQTFRRNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O2S/c26-22-17(23(31)16-5-2-1-3-6-16)7-4-8-19(22)29-25-30-24(32)21(33-25)14-15-9-10-18-20(13-15)28-12-11-27-18/h1-14H,(H,29,30,32).

What are the key properties of 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one?

2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 470.94 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136651665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).