(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C24H23Cl2N3OS — CID 136831806

About (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831806) has the molecular formula C24H23Cl2N3OS and a molecular weight of 472.44 g/mol. Its IUPAC name is (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831806
• Molecular Formula: C24H23Cl2N3OS
• Molecular Weight: 472.44 g/mol
• Exact Mass: 471.09
• IUPAC Name: (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc21
• InChI: InChI=1S/C24H23Cl2N3OS/c1-13-9-19-16(14(2)12-24(3,4)29(19)5)10-15(13)11-20-22(30)28-23(31-20)27-18-8-6-7-17(25)21(18)26/h6-12H,1-5H3,(H,27,28,30)/b20-11-
• InChIKey: AJGIOACIWXBSQA-JAIQZWGSSA-N
• XLogP: 6.83
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136831806) is (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)cc21.

What is the InChIKey of (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is AJGIOACIWXBSQA-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H23Cl2N3OS/c1-13-9-19-16(14(2)12-24(3,4)29(19)5)10-15(13)11-20-22(30)28-23(31-20)27-18-8-6-7-17(25)21(18)26/h6-12H,1-5H3,(H,27,28,30)/b20-11-.

What are the key properties of (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 472.44 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dichlorophenyl)imino-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).