5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one

C27H24ClN3O2S — CID 4753498

About 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one

5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 4753498) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 4753498
• Molecular Formula: C27H24ClN3O2S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.13
• IUPAC Name: 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3ccccc3)CC2)SC1=Cc1ccccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H24ClN3O2S/c28-22-12-10-20(11-13-22)19-33-24-9-5-4-6-21(24)18-25-26(32)29-27(34-25)31-16-14-30(15-17-31)23-7-2-1-3-8-23/h1-13,18H,14-17,19H2
• InChIKey: FMJOYAFVUHXBFZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	5.71
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-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (CID 4753498) is 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccccc3)CC2)SC1=Cc1ccccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?

The InChIKey is FMJOYAFVUHXBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c28-22-12-10-20(11-13-22)19-33-24-9-5-4-6-21(24)18-25-26(32)29-27(34-25)31-16-14-30(15-17-31)23-7-2-1-3-8-23/h1-13,18H,14-17,19H2.

What are the key properties of 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?

5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 490.03 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 4753498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).