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

C26H25FN4O3S — CID 3734719

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

2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3734719) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3734719
• Molecular Formula: C26H25FN4O3S
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1F
• InChI: InChI=1S/C26H25FN4O3S/c1-16-13-30(14-17(2)34-16)26-28-25(32)23(35-26)12-19-15-31(20-7-5-4-6-8-20)29-24(19)18-9-10-22(33-3)21(27)11-18/h4-12,15-17H,13-14H2,1-3H3
• InChIKey: SEYKVBKYECIZQZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 3734719) is 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1F.

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

The InChIKey is SEYKVBKYECIZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-16-13-30(14-17(2)34-16)26-28-25(32)23(35-26)12-19-15-31(20-7-5-4-6-8-20)29-24(19)18-9-10-22(33-3)21(27)11-18/h4-12,15-17H,13-14H2,1-3H3.

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

2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 492.58 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3734719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).