4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine

C23H23BrN4S — CID 23850728

About 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine

4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 23850728) has the molecular formula C23H23BrN4S and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
• PubChem CID: 23850728
• Molecular Formula: C23H23BrN4S
• Molecular Weight: 467.44 g/mol
• Exact Mass: 466.08
• IUPAC Name: 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
• SMILES: Cc1cccc(C)c1/N=c1\scc(-c2ccc(Br)cc2)n1CCCn1ccnc1
• InChI: InChI=1S/C23H23BrN4S/c1-17-5-3-6-18(2)22(17)26-23-28(13-4-12-27-14-11-25-16-27)21(15-29-23)19-7-9-20(24)10-8-19/h3,5-11,14-16H,4,12-13H2,1-2H3/b26-23-
• InChIKey: NWFFZYUCKNYNKX-RWEWTDSWSA-N
• XLogP: 6.12
• TPSA: 35.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine (CID 23850728) is 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine is Cc1cccc(C)c1/N=c1\scc(-c2ccc(Br)cc2)n1CCCn1ccnc1.

What is the InChIKey of 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?

The InChIKey is NWFFZYUCKNYNKX-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H23BrN4S/c1-17-5-3-6-18(2)22(17)26-23-28(13-4-12-27-14-11-25-16-27)21(15-29-23)19-7-9-20(24)10-8-19/h3,5-11,14-16H,4,12-13H2,1-2H3/b26-23-.

What are the key properties of 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?

4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 467.44 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23850728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).