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

C22H21BrN4S — CID 23937470

IUPAC4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1CCCn1ccnc1
InChIInChI=1S/C22H21BrN4S/c1-17-6-2-3-9-20(17)25-22-27(12-5-11-26-13-10-24-16-26)21(15-28-22)18-7-4-8-19(23)14-18/h2-4,6-10,13-16H,5,11-12H2,1H3/b25-22-
InChIKeyZKZKSUWHRGRHTA-LVWGJNHUSA-N
MW453.41 g/mol
LogP5.81
Rot. Bonds6

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

4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 23937470) has the molecular formula C22H21BrN4S and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
PubChem CID23937470
Molecular FormulaC22H21BrN4S
Molecular Weight453.41 g/mol
Exact Mass452.07
IUPAC Name4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1CCCn1ccnc1
InChIInChI=1S/C22H21BrN4S/c1-17-6-2-3-9-20(17)25-22-27(12-5-11-26-13-10-24-16-26)21(15-28-22)18-7-4-8-19(23)14-18/h2-4,6-10,13-16H,5,11-12H2,1H3/b25-22-
InChIKeyZKZKSUWHRGRHTA-LVWGJNHUSA-N
XLogP5.81
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.81
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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Related Compounds

4-(3-bromophenyl)-N-(2-chlorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
CID 23936835
4-(4-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
CID 23850728
4-(2-bromophenyl)-N-(2,6-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
CID 23962790
4-(3-chlorophenyl)-N-(4-fluorophenyl)-3-(3-imidazol-1-ylpropyl)-1,3-thiazol-2-imine
CID 23879773
4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23795704
3-(3-imidazol-1-ylpropyl)-N,4-bis(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 23822799
4-(4-bromophenyl)-N-(2-methylphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine;hydrobromide
CID 44788756
3-(3-imidazol-1-ylpropyl)-4-(6-methoxynaphthalen-2-yl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23903651
N-(2-methylphenyl)-4-phenyl-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392959
3-(3-imidazol-1-ylpropyl)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
CID 23940294
2-[4-(4-fluorophenyl)-2-(2-methylphenyl)imino-1,3-thiazol-3-yl]ethanol
CID 16955786
3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
CID 42917360

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine (CID 23937470) is 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine is Cc1ccccc1/N=c1\scc(-c2cccc(Br)c2)n1CCCn1ccnc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The InChIKey is ZKZKSUWHRGRHTA-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H21BrN4S/c1-17-6-2-3-9-20(17)25-22-27(12-5-11-26-13-10-24-16-26)21(15-28-22)18-7-4-8-19(23)14-18/h2-4,6-10,13-16H,5,11-12H2,1H3/b25-22-.
What are the key properties of 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 453.41 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23937470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).