5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C24H19BrClN3O2S — CID 5089490

About 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 5089490) has the molecular formula C24H19BrClN3O2S and a molecular weight of 528.86 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 5089490
• Molecular Formula: C24H19BrClN3O2S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.01
• IUPAC Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)SC1=Cc1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C24H19BrClN3O2S/c25-17-6-4-16(5-7-17)21-9-8-20(31-21)15-22-23(30)27-24(32-22)29-12-10-28(11-13-29)19-3-1-2-18(26)14-19/h1-9,14-15H,10-13H2
• InChIKey: UOUHICVSVKXTJX-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	6.16
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 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 5089490) is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)SC1=Cc1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is UOUHICVSVKXTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O2S/c25-17-6-4-16(5-7-17)21-9-8-20(31-21)15-22-23(30)27-24(32-22)29-12-10-28(11-13-29)19-3-1-2-18(26)14-19/h1-9,14-15H,10-13H2.

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

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 528.86 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 5089490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).