2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

C25H21Cl2N3O2S — CID 1115810

About 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 1115810) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 1115810
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C25H21Cl2N3O2S/c26-18-6-8-21(27)20(14-18)22-9-7-19(32-22)15-23-24(31)28-25(33-23)30-12-10-29(11-13-30)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
• InChIKey: XZHSEDBTXHCPFJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 1115810) is 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is XZHSEDBTXHCPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c26-18-6-8-21(27)20(14-18)22-9-7-19(32-22)15-23-24(31)28-25(33-23)30-12-10-29(11-13-30)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2.

What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?

2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 498.44 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1115810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).