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

C26H26N4O3S — CID 6529299

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

(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 6529299) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 6529299
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)c1
• InChI: InChI=1S/C26H26N4O3S/c1-17-14-29(15-18(2)33-17)26-27-25(31)23(34-26)13-20-16-30(21-9-5-4-6-10-21)28-24(20)19-8-7-11-22(12-19)32-3/h4-13,16-18H,14-15H2,1-3H3/b23-13-
• InChIKey: DFZSPYYUOSNLDT-QRVIBDJDSA-N
• XLogP: 4.63
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.63
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 (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 6529299) is (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CC(C)OC(C)C3)=NC2=O)c1.

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

The InChIKey is DFZSPYYUOSNLDT-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-14-29(15-18(2)33-17)26-27-25(31)23(34-26)13-20-16-30(21-9-5-4-6-10-21)28-24(20)19-8-7-11-22(12-19)32-3/h4-13,16-18H,14-15H2,1-3H3/b23-13-.

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

(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 474.59 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6529299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).