2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C25H15Cl2N3OS — CID 136628070

About 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136628070) has the molecular formula C25H15Cl2N3OS and a molecular weight of 476.39 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136628070
• Molecular Formula: C25H15Cl2N3OS
• Molecular Weight: 476.39 g/mol
• Exact Mass: 475.03
• IUPAC Name: 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1
• InChI: InChI=1S/C25H15Cl2N3OS/c26-19-7-4-8-20(27)23(19)29-25-30-24(31)22(32-25)14-15-9-10-21-18(13-15)17(11-12-28-21)16-5-2-1-3-6-16/h1-14H,(H,29,30,31)
• InChIKey: BWRWFUMEHQLSPQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136628070) is 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1.

What is the InChIKey of 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is BWRWFUMEHQLSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N3OS/c26-19-7-4-8-20(27)23(19)29-25-30-24(31)22(32-25)14-15-9-10-21-18(13-15)17(11-12-28-21)16-5-2-1-3-6-16/h1-14H,(H,29,30,31).

What are the key properties of 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 476.39 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136628070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).