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

C21H18BrClN4S — CID 23936835

IUPAC4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
SMILESClc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1CCCn1ccnc1
InChIInChI=1S/C21H18BrClN4S/c22-17-6-3-5-16(13-17)20-14-28-21(25-19-8-2-1-7-18(19)23)27(20)11-4-10-26-12-9-24-15-26/h1-3,5-9,12-15H,4,10-11H2/b25-21-
InChIKeyCJKJDWCCVRKWIL-DAFNUICNSA-N
MW473.83 g/mol
LogP6.15
Rot. Bonds6

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

4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine (PubChem CID 23936835) has the molecular formula C21H18BrClN4S and a molecular weight of 473.83 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
PubChem CID23936835
Molecular FormulaC21H18BrClN4S
Molecular Weight473.83 g/mol
Exact Mass472.01
IUPAC Name4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
SMILESClc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1CCCn1ccnc1
InChIInChI=1S/C21H18BrClN4S/c22-17-6-3-5-16(13-17)20-14-28-21(25-19-8-2-1-7-18(19)23)27(20)11-4-10-26-12-9-24-15-26/h1-3,5-9,12-15H,4,10-11H2/b25-21-
InChIKeyCJKJDWCCVRKWIL-DAFNUICNSA-N
XLogP6.15
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.83
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine (CID 23936835) is 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine is Clc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1CCCn1ccnc1.
What is the InChIKey of 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
The InChIKey is CJKJDWCCVRKWIL-DAFNUICNSA-N. The full InChI is InChI=1S/C21H18BrClN4S/c22-17-6-3-5-16(13-17)20-14-28-21(25-19-8-2-1-7-18(19)23)27(20)11-4-10-26-12-9-24-15-26/h1-3,5-9,12-15H,4,10-11H2/b25-21-.
What are the key properties of 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine?
4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine has a molecular weight of 473.83 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23936835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).