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

C21H18BrN5O2S — CID 23795704

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

4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23795704) has the molecular formula C21H18BrN5O2S and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23795704
• Molecular Formula: C21H18BrN5O2S
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.04
• IUPAC Name: 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccccc2Br)n1CCCn1ccnc1
• InChI: InChI=1S/C21H18BrN5O2S/c22-17-7-2-1-6-16(17)20-14-30-21(24-18-8-3-4-9-19(18)27(28)29)26(20)12-5-11-25-13-10-23-15-25/h1-4,6-10,13-15H,5,11-12H2/b24-21-
• InChIKey: CKJMDWYXVQLOPT-FLFQWRMESA-N
• XLogP: 5.41
• TPSA: 78.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23795704) is 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccccc2Br)n1CCCn1ccnc1.

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

The InChIKey is CKJMDWYXVQLOPT-FLFQWRMESA-N. The full InChI is InChI=1S/C21H18BrN5O2S/c22-17-7-2-1-6-16(17)20-14-30-21(24-18-8-3-4-9-19(18)27(28)29)26(20)12-5-11-25-13-10-23-15-25/h1-4,6-10,13-15H,5,11-12H2/b24-21-.

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

4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 484.38 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23795704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).