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

C33H32N4O3S — CID 4700050

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

2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4700050) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 4700050
• Molecular Formula: C33H32N4O3S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CC(C)OC(C)C4)=NC3=O)c2)cc1
• InChI: InChI=1S/C33H32N4O3S/c1-22-12-14-25(15-13-22)21-39-29-11-7-8-26(16-29)31-27(20-37(35-31)28-9-5-4-6-10-28)17-30-32(38)34-33(41-30)36-18-23(2)40-24(3)19-36/h4-17,20,23-24H,18-19,21H2,1-3H3
• InChIKey: MRKBUWYJXOPHDR-UHFFFAOYSA-N
• XLogP: 6.51
• 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	564.71
LogP ≤ 5	6.51
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-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4700050) is 2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(COc2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CC(C)OC(C)C4)=NC3=O)c2)cc1.

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

The InChIKey is MRKBUWYJXOPHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S/c1-22-12-14-25(15-13-22)21-39-29-11-7-8-26(16-29)31-27(20-37(35-31)28-9-5-4-6-10-28)17-30-32(38)34-33(41-30)36-18-23(2)40-24(3)19-36/h4-17,20,23-24H,18-19,21H2,1-3H3.

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

2-(2,6-dimethylmorpholin-4-yl)-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 564.71 g/mol, XLogP of 6.51, 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-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4700050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).