6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine

C13H9BrN4O2S — CID 1423600

IUPAC6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1
InChIInChI=1S/C13H9BrN4O2S/c14-9-5-11-12(15-6-9)17-13(16-11)21-7-8-1-3-10(4-2-8)18(19)20/h1-6H,7H2,(H,15,16,17)
InChIKeyIDTTVUOQAUCBOQ-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.92
Rot. Bonds4

About 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine

6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 1423600) has the molecular formula C13H9BrN4O2S and a molecular weight of 365.21 g/mol. Its IUPAC name is 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
PubChem CID1423600
Molecular FormulaC13H9BrN4O2S
Molecular Weight365.21 g/mol
Exact Mass363.96
IUPAC Name6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1
InChIInChI=1S/C13H9BrN4O2S/c14-9-5-11-12(15-6-9)17-13(16-11)21-7-8-1-3-10(4-2-8)18(19)20/h1-6H,7H2,(H,15,16,17)
InChIKeyIDTTVUOQAUCBOQ-UHFFFAOYSA-N
XLogP3.92
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine (CID 1423600) is 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine is O=[N+]([O-])c1ccc(CSc2nc3ncc(Br)cc3[nH]2)cc1.
What is the InChIKey of 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is IDTTVUOQAUCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2S/c14-9-5-11-12(15-6-9)17-13(16-11)21-7-8-1-3-10(4-2-8)18(19)20/h1-6H,7H2,(H,15,16,17).
What are the key properties of 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine?
6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 365.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 1423600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).