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

C30H37FN4O2S — CID 50861521

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

(5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 50861521) has the molecular formula C30H37FN4O2S and a molecular weight of 536.72 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 50861521
• Molecular Formula: C30H37FN4O2S
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.26
• IUPAC Name: (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)CC3C)S/C1=N\c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C30H37FN4O2S/c1-6-34-28(36)27(38-29(34)32-22-8-10-23(11-9-22)33-12-14-37-15-13-33)17-21-16-24-20(3)19-30(4,5)35(7-2)26(24)18-25(21)31/h8-11,16-18,20H,6-7,12-15,19H2,1-5H3/b27-17+,32-29-
• InChIKey: VLDYJDKJFYUOSK-AYOZRVFHSA-N
• XLogP: 6.40
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	6.40
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)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 50861521) is (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc3c(cc2F)N(CC)C(C)(C)CC3C)S/C1=N\c1ccc(N2CCOCC2)cc1.

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

The InChIKey is VLDYJDKJFYUOSK-AYOZRVFHSA-N. The full InChI is InChI=1S/C30H37FN4O2S/c1-6-34-28(36)27(38-29(34)32-22-8-10-23(11-9-22)33-12-14-37-15-13-33)17-21-16-24-20(3)19-30(4,5)35(7-2)26(24)18-25(21)31/h8-11,16-18,20H,6-7,12-15,19H2,1-5H3/b27-17+,32-29-.

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

(5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 536.72 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50861521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).