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

C21H16Cl2N4OS — CID 135435341

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

(5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135435341) has the molecular formula C21H16Cl2N4OS and a molecular weight of 443.36 g/mol. Its IUPAC name is (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135435341
• Molecular Formula: C21H16Cl2N4OS
• Molecular Weight: 443.36 g/mol
• Exact Mass: 442.04
• IUPAC Name: (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccnc2ccc(/C=C3/S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc12
• InChI: InChI=1S/C21H16Cl2N4OS/c1-27(2)17-8-9-24-16-7-6-12(10-13(16)17)11-18-20(28)26-21(29-18)25-19-14(22)4-3-5-15(19)23/h3-11H,1-2H3,(H,25,26,28)/b18-11+
• InChIKey: OYWVVJBUKKUWSB-WOJGMQOQSA-N
• XLogP: 5.50
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.36
LogP ≤ 5	5.50
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 (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 135435341) is (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccnc2ccc(/C=C3/S/C(=N\c4c(Cl)cccc4Cl)NC3=O)cc12.

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

The InChIKey is OYWVVJBUKKUWSB-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H16Cl2N4OS/c1-27(2)17-8-9-24-16-7-6-12(10-13(16)17)11-18-20(28)26-21(29-18)25-19-14(22)4-3-5-15(19)23/h3-11H,1-2H3,(H,25,26,28)/b18-11+.

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

(5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 443.36 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,6-dichlorophenyl)imino-5-[[4-(dimethylamino)quinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135435341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).