2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C23H13ClFN3OS2 — CID 136623583

About 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136623583) has the molecular formula C23H13ClFN3OS2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136623583
• Molecular Formula: C23H13ClFN3OS2
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.02
• IUPAC Name: 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cc(F)ccc2Cl)SC1=Cc1ccc2nccc(-c3cccs3)c2c1
• InChI: InChI=1S/C23H13ClFN3OS2/c24-17-5-4-14(25)12-19(17)27-23-28-22(29)21(31-23)11-13-3-6-18-16(10-13)15(7-8-26-18)20-2-1-9-30-20/h1-12H,(H,27,28,29)
• InChIKey: IZHPEIQLGQBITR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136623583) is 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cc(F)ccc2Cl)SC1=Cc1ccc2nccc(-c3cccs3)c2c1.

What is the InChIKey of 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is IZHPEIQLGQBITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFN3OS2/c24-17-5-4-14(25)12-19(17)27-23-28-22(29)21(31-23)11-13-3-6-18-16(10-13)15(7-8-26-18)20-2-1-9-30-20/h1-12H,(H,27,28,29).

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

2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 465.96 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-fluorophenyl)imino-5-[(4-thiophen-2-ylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136623583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).