4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine

C22H17BrFN3S — CID 23769515

About 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine

4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine (PubChem CID 23769515) has the molecular formula C22H17BrFN3S and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
• PubChem CID: 23769515
• Molecular Formula: C22H17BrFN3S
• Molecular Weight: 454.37 g/mol
• Exact Mass: 453.03
• IUPAC Name: 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine
• SMILES: Fc1ccc(/N=c2\scc(-c3ccccc3Br)n2CCc2ccccn2)cc1
• InChI: InChI=1S/C22H17BrFN3S/c23-20-7-2-1-6-19(20)21-15-28-22(26-18-10-8-16(24)9-11-18)27(21)14-12-17-5-3-4-13-25-17/h1-11,13,15H,12,14H2/b26-22-
• InChIKey: LNTUTXHVEZIONZ-ROMGYVFFSA-N
• XLogP: 5.99
• TPSA: 30.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine (CID 23769515) is 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3ccccc3Br)n2CCc2ccccn2)cc1.

What is the InChIKey of 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

The InChIKey is LNTUTXHVEZIONZ-ROMGYVFFSA-N. The full InChI is InChI=1S/C22H17BrFN3S/c23-20-7-2-1-6-19(20)21-15-28-22(26-18-10-8-16(24)9-11-18)27(21)14-12-17-5-3-4-13-25-17/h1-11,13,15H,12,14H2/b26-22-.

What are the key properties of 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine?

4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine has a molecular weight of 454.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromophenyl)-N-(4-fluorophenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23769515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).