(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

C28H33N3O2S — CID 50867959

About (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 50867959) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 50867959
• Molecular Formula: C28H33N3O2S
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.23
• IUPAC Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2cc3c(cc2OC)N(CC)C(C)(C)C=C3C)S/C1=N\c1ccccc1
• InChI: InChI=1S/C28H33N3O2S/c1-7-14-30-26(32)25(34-27(30)29-21-12-10-9-11-13-21)16-20-15-22-19(3)18-28(4,5)31(8-2)23(22)17-24(20)33-6/h9-13,15-18H,7-8,14H2,1-6H3/b25-16+,29-27-
• InChIKey: KCVRYHMZODGPNG-KBYIAWMASA-N
• XLogP: 6.73
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 50867959) is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2cc3c(cc2OC)N(CC)C(C)(C)C=C3C)S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is KCVRYHMZODGPNG-KBYIAWMASA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-7-14-30-26(32)25(34-27(30)29-21-12-10-9-11-13-21)16-20-15-22-19(3)18-28(4,5)31(8-2)23(22)17-24(20)33-6/h9-13,15-18H,7-8,14H2,1-6H3/b25-16+,29-27-.

What are the key properties of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 475.66 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 50867959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).