5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one

C19H10Cl3N3OS — CID 136655560

About 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one

5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136655560) has the molecular formula C19H10Cl3N3OS and a molecular weight of 434.74 g/mol. Its IUPAC name is 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 136655560
• Molecular Formula: C19H10Cl3N3OS
• Molecular Weight: 434.74 g/mol
• Exact Mass: 432.96
• IUPAC Name: 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1cc(Cl)c2ncccc2c1
• InChI: InChI=1S/C19H10Cl3N3OS/c20-12-4-1-5-13(21)17(12)24-19-25-18(26)15(27-19)9-10-7-11-3-2-6-23-16(11)14(22)8-10/h1-9H,(H,24,25,26)
• InChIKey: XWYMSZUVAXZQHA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 136655560) is 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2c(Cl)cccc2Cl)SC1=Cc1cc(Cl)c2ncccc2c1.

What is the InChIKey of 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is XWYMSZUVAXZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3N3OS/c20-12-4-1-5-13(21)17(12)24-19-25-18(26)15(27-19)9-10-7-11-3-2-6-23-16(11)14(22)8-10/h1-9H,(H,24,25,26).

What are the key properties of 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one?

5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 434.74 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8-chloroquinolin-6-yl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136655560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).