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

C24H26ClN3O2S — CID 2905176

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

5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 2905176) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 2905176
• Molecular Formula: C24H26ClN3O2S
• Molecular Weight: 456.01 g/mol
• Exact Mass: 455.14
• IUPAC Name: 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: CCCCOc1ccc(C=C2SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1
• InChI: InChI=1S/C24H26ClN3O2S/c1-2-3-16-30-21-10-4-18(5-11-21)17-22-23(29)26-24(31-22)28-14-12-27(13-15-28)20-8-6-19(25)7-9-20/h4-11,17H,2-3,12-16H2,1H3
• InChIKey: IEXFWVDSKQMENV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.01
LogP ≤ 5	5.31
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 2905176) is 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is CCCCOc1ccc(C=C2SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1.

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

The InChIKey is IEXFWVDSKQMENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-2-3-16-30-21-10-4-18(5-11-21)17-22-23(29)26-24(31-22)28-14-12-27(13-15-28)20-8-6-19(25)7-9-20/h4-11,17H,2-3,12-16H2,1H3.

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

5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 456.01 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butoxyphenyl)methylidene]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 2905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).