(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one

C25H27N3OS — CID 50866104

About (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50866104) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50866104
• Molecular Formula: C25H27N3OS
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.19
• IUPAC Name: (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN1c2ccc(/C=C3/S/C(=N\c4ccccc4)N(C)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H27N3OS/c1-6-28-21-13-12-18(14-20(21)17(2)16-25(28,3)4)15-22-23(29)27(5)24(30-22)26-19-10-8-7-9-11-19/h7-16H,6H2,1-5H3/b22-15+,26-24-
• InChIKey: RSQBPOKEFNIZJX-GCXIQGEKSA-N
• XLogP: 5.94
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
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 (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one (CID 50866104) is (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one is CCN1c2ccc(/C=C3/S/C(=N\c4ccccc4)N(C)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is RSQBPOKEFNIZJX-GCXIQGEKSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-6-28-21-13-12-18(14-20(21)17(2)16-25(28,3)4)15-22-23(29)27(5)24(30-22)26-19-10-8-7-9-11-19/h7-16H,6H2,1-5H3/b22-15+,26-24-.

What are the key properties of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50866104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).