2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one

C26H27N3O3S — CID 4868098

About 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 4868098) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 4868098
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
• SMILES: COc1cccc2c1OC(C)C(C=C1SC(N3CCN(Cc4ccccc4)CC3)=NC1=O)=C2
• InChI: InChI=1S/C26H27N3O3S/c1-18-21(15-20-9-6-10-22(31-2)24(20)32-18)16-23-25(30)27-26(33-23)29-13-11-28(12-14-29)17-19-7-4-3-5-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3
• InChIKey: BEYPFBSEUVKIAK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.19
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 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one (CID 4868098) is 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one is COc1cccc2c1OC(C)C(C=C1SC(N3CCN(Cc4ccccc4)CC3)=NC1=O)=C2.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

The InChIKey is BEYPFBSEUVKIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18-21(15-20-9-6-10-22(31-2)24(20)32-18)16-23-25(30)27-26(33-23)29-13-11-28(12-14-29)17-19-7-4-3-5-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3.

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 461.59 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4868098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).