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

C25H22ClN3O2S — CID 2905221

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

2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 2905221) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 2905221
• Molecular Formula: C25H22ClN3O2S
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(-c5ccccc5)o4)S3)CC2)cc1Cl
• InChI: InChI=1S/C25H22ClN3O2S/c1-17-7-8-19(15-21(17)26)28-11-13-29(14-12-28)25-27-24(30)23(32-25)16-20-9-10-22(31-20)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3
• InChIKey: NMTBIGZSIFXINU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	5.70
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-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one (CID 2905221) is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one is Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(-c5ccccc5)o4)S3)CC2)cc1Cl.

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

The InChIKey is NMTBIGZSIFXINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-17-7-8-19(15-21(17)26)28-11-13-29(14-12-28)25-27-24(30)23(32-25)16-20-9-10-22(31-20)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3.

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

2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 463.99 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2905221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).