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

C26H26N4O2S — CID 34307578

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

(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 34307578) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 34307578
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-17-9-11-20(12-10-17)24-21(16-30(28-24)22-7-5-4-6-8-22)13-23-25(31)27-26(33-23)29-14-18(2)32-19(3)15-29/h4-13,16,18-19H,14-15H2,1-3H3/b23-13-/t18-,19+
• InChIKey: PUKJVUQLNLLGSH-FVIPPFNKSA-N
• XLogP: 4.93
• 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	458.59
LogP ≤ 5	4.93
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 34307578) is (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1.

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

The InChIKey is PUKJVUQLNLLGSH-FVIPPFNKSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-9-11-20(12-10-17)24-21(16-30(28-24)22-7-5-4-6-8-22)13-23-25(31)27-26(33-23)29-14-18(2)32-19(3)15-29/h4-13,16,18-19H,14-15H2,1-3H3/b23-13-/t18-,19+.

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

(5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 458.59 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 34307578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).