(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

C21H28N2O4S — CID 7349052

About (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (PubChem CID 7349052) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• PubChem CID: 7349052
• Molecular Formula: C21H28N2O4S
• Molecular Weight: 404.53 g/mol
• Exact Mass: 404.18
• IUPAC Name: (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
• SMILES: CCCCOc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1OC
• InChI: InChI=1S/C21H28N2O4S/c1-5-6-9-26-17-8-7-16(10-18(17)25-4)11-19-20(24)22-21(28-19)23-12-14(2)27-15(3)13-23/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3/b19-11+/t14-,15+
• InChIKey: LAFBKUGLPHGJCQ-FKSQXNRSSA-N
• XLogP: 3.95
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one (CID 7349052) is (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is CCCCOc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1OC.

What is the InChIKey of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

The InChIKey is LAFBKUGLPHGJCQ-FKSQXNRSSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-6-9-26-17-8-7-16(10-18(17)25-4)11-19-20(24)22-21(28-19)23-12-14(2)27-15(3)13-23/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3/b19-11+/t14-,15+.

What are the key properties of (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one?

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one has a molecular weight of 404.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 7349052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).