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

C25H23FN4O2S — CID 34307551

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

(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 34307551) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 34307551
• Molecular Formula: C25H23FN4O2S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.15
• IUPAC Name: (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)S2)C[C@@H](C)O1
• InChI: InChI=1S/C25H23FN4O2S/c1-16-13-29(14-17(2)32-16)25-27-24(31)22(33-25)12-19-15-30(21-6-4-3-5-7-21)28-23(19)18-8-10-20(26)11-9-18/h3-12,15-17H,13-14H2,1-2H3/b22-12-/t16-,17-/m1/s1
• InChIKey: QHQORVMTQKBEOZ-MPRKLJSHSA-N
• XLogP: 4.76
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.76
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 34307551) is (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)S2)C[C@@H](C)O1.

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

The InChIKey is QHQORVMTQKBEOZ-MPRKLJSHSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-16-13-29(14-17(2)32-16)25-27-24(31)22(33-25)12-19-15-30(21-6-4-3-5-7-21)28-23(19)18-8-10-20(26)11-9-18/h3-12,15-17H,13-14H2,1-2H3/b22-12-/t16-,17-/m1/s1.

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

(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 462.55 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 34307551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).