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

C21H18BrN5O2S — CID 23795704

IUPAC4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccccc2Br)n1CCCn1ccnc1
InChIInChI=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-
InChIKeyCKJMDWYXVQLOPT-FLFQWRMESA-N
MW484.38 g/mol
LogP5.41
Rot. Bonds7

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 Name4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23795704
Molecular FormulaC21H18BrN5O2S
Molecular Weight484.38 g/mol
Exact Mass483.04
IUPAC Name4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccccc2Br)n1CCCn1ccnc1
InChIInChI=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-
InChIKeyCKJMDWYXVQLOPT-FLFQWRMESA-N
XLogP5.41
TPSA78.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).