2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C32H29FN4O3S — CID 4700108

About 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4700108) has the molecular formula C32H29FN4O3S and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 4700108
• Molecular Formula: C32H29FN4O3S
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CC1CN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(OCc4ccccc4F)c3)S2)CC(C)O1
• InChI: InChI=1S/C32H29FN4O3S/c1-21-17-36(18-22(2)40-21)32-34-31(38)29(41-32)16-25-19-37(26-11-4-3-5-12-26)35-30(25)23-10-8-13-27(15-23)39-20-24-9-6-7-14-28(24)33/h3-16,19,21-22H,17-18,20H2,1-2H3
• InChIKey: UCVCHBLUWJCIBI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.34
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-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4700108) is 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-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-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CC1CN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(OCc4ccccc4F)c3)S2)CC(C)O1.

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

The InChIKey is UCVCHBLUWJCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S/c1-21-17-36(18-22(2)40-21)32-34-31(38)29(41-32)16-25-19-37(26-11-4-3-5-12-26)35-30(25)23-10-8-13-27(15-23)39-20-24-9-6-7-14-28(24)33/h3-16,19,21-22H,17-18,20H2,1-2H3.

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

2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 568.67 g/mol, XLogP of 6.34, 6 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-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4700108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).