5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

C23H25N3O3S — CID 4655312

About 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 4655312) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 4655312
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1ccc(C=C2SC(N3CCN(c4cccc(C)c4)CC3)=NC2=O)cc1OC
• InChI: InChI=1S/C23H25N3O3S/c1-16-5-4-6-18(13-16)25-9-11-26(12-10-25)23-24-22(27)21(30-23)15-17-7-8-19(28-2)20(14-17)29-3/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: PMELGEPGOFXXIZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	3.80
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 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 4655312) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1ccc(C=C2SC(N3CCN(c4cccc(C)c4)CC3)=NC2=O)cc1OC.

What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is PMELGEPGOFXXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-5-4-6-18(13-16)25-9-11-26(12-10-25)23-24-22(27)21(30-23)15-17-7-8-19(28-2)20(14-17)29-3/h4-8,13-15H,9-12H2,1-3H3.

What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one?

5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 423.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 4655312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).