2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one

C22H22N2O3S — CID 5100358

About 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one

2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 5100358) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 5100358
• Molecular Formula: C22H22N2O3S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.14
• IUPAC Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: CC1CN(C2=NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)S2)CC(C)O1
• InChI: InChI=1S/C22H22N2O3S/c1-15-13-24(14-16(2)26-15)22-23-21(25)20(28-22)12-17-7-6-10-19(11-17)27-18-8-4-3-5-9-18/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: IKCSQSMFDFZPHP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 5100358) is 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one is CC1CN(C2=NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)S2)CC(C)O1.

What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one?

The InChIKey is IKCSQSMFDFZPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-13-24(14-16(2)26-15)22-23-21(25)20(28-22)12-17-7-6-10-19(11-17)27-18-8-4-3-5-9-18/h3-12,15-16H,13-14H2,1-2H3.

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

2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylmorpholin-4-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5100358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).