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

C27H31N3OS — CID 50866020

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

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 50866020) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 50866020
• Molecular Formula: C27H31N3OS
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.22
• IUPAC Name: (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3CC)S/C1=N\c1ccccc1
• InChI: InChI=1S/C27H31N3OS/c1-6-15-29-25(31)24(32-26(29)28-21-11-9-8-10-12-21)17-20-13-14-23-22(16-20)19(3)18-27(4,5)30(23)7-2/h8-14,16-18H,6-7,15H2,1-5H3/b24-17+,28-26-
• InChIKey: POPFFTGKMYRTFP-PIDRKRQWSA-N
• XLogP: 6.72
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	6.72
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]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 50866020) is (5E)-5-[(1-ethyl-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-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3CC)S/C1=N\c1ccccc1.

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

The InChIKey is POPFFTGKMYRTFP-PIDRKRQWSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-6-15-29-25(31)24(32-26(29)28-21-11-9-8-10-12-21)17-20-13-14-23-22(16-20)19(3)18-27(4,5)30(23)7-2/h8-14,16-18H,6-7,15H2,1-5H3/b24-17+,28-26-.

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

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 445.63 g/mol, XLogP of 6.72, 5 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]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 50866020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).