(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

C29H33FN4O2S — CID 50867607

About (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 50867607) has the molecular formula C29H33FN4O2S and a molecular weight of 520.67 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 50867607
• Molecular Formula: C29H33FN4O2S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.23
• IUPAC Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1c2cc(F)c(/C=C3/S/C(=N\c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C29H33FN4O2S/c1-6-34-25-17-24(30)20(15-23(25)19(2)18-29(34,3)4)16-26-27(35)32(5)28(37-26)31-21-7-9-22(10-8-21)33-11-13-36-14-12-33/h7-10,15-18H,6,11-14H2,1-5H3/b26-16+,31-28-
• InChIKey: AAKPQUXVFRBUCV-HSJZEISMSA-N
• XLogP: 5.92
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 50867607) is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is CCN1c2cc(F)c(/C=C3/S/C(=N\c4ccc(N5CCOCC5)cc4)N(C)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is AAKPQUXVFRBUCV-HSJZEISMSA-N. The full InChI is InChI=1S/C29H33FN4O2S/c1-6-34-25-17-24(30)20(15-23(25)19(2)18-29(34,3)4)16-26-27(35)32(5)28(37-26)31-21-7-9-22(10-8-21)33-11-13-36-14-12-33/h7-10,15-18H,6,11-14H2,1-5H3/b26-16+,31-28-.

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

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 520.67 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50867607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).