(5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C30H40FN3OS — CID 50867401

About (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50867401) has the molecular formula C30H40FN3OS and a molecular weight of 509.74 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50867401
• Molecular Formula: C30H40FN3OS
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.29
• IUPAC Name: (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1c2cc(F)c(/C=C3/S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C30H40FN3OS/c1-5-33-26-18-25(31)21(16-24(26)20(2)19-30(33,3)4)17-27-28(35)34(23-14-10-7-11-15-23)29(36-27)32-22-12-8-6-9-13-22/h16-19,22-23H,5-15H2,1-4H3/b27-17+,32-29-
• InChIKey: SZNCUHQLZQSRRV-AYOZRVFHSA-N
• XLogP: 7.79
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	7.79
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)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50867401) is (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCN1c2cc(F)c(/C=C3/S/C(=N\C4CCCCC4)N(C4CCCCC4)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is SZNCUHQLZQSRRV-AYOZRVFHSA-N. The full InChI is InChI=1S/C30H40FN3OS/c1-5-33-26-18-25(31)21(16-24(26)20(2)19-30(33,3)4)17-27-28(35)34(23-14-10-7-11-15-23)29(36-27)32-22-12-8-6-9-13-22/h16-19,22-23H,5-15H2,1-4H3/b27-17+,32-29-.

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

(5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 509.74 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50867401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).