3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione

C13H9BrClN3OS — CID 107613876

IUPAC3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3)c2n1
InChIInChI=1S/C13H9BrClN3OS/c1-19-11-5-4-10-12(17-11)18(13(20)16-10)7-2-3-8(14)9(15)6-7/h2-6H,1H3,(H,16,20)
InChIKeyOUEXQZJNZWCXNB-UHFFFAOYSA-N
MW370.66 g/mol
LogP4.51
Rot. Bonds2

About 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione

3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 107613876) has the molecular formula C13H9BrClN3OS and a molecular weight of 370.66 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID107613876
Molecular FormulaC13H9BrClN3OS
Molecular Weight370.66 g/mol
Exact Mass368.93
IUPAC Name3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3)c2n1
InChIInChI=1S/C13H9BrClN3OS/c1-19-11-5-4-10-12(17-11)18(13(20)16-10)7-2-3-8(14)9(15)6-7/h2-6H,1H3,(H,16,20)
InChIKeyOUEXQZJNZWCXNB-UHFFFAOYSA-N
XLogP4.51
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 107613876) is 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(-c3ccc(Br)c(Cl)c3)c2n1.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is OUEXQZJNZWCXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3OS/c1-19-11-5-4-10-12(17-11)18(13(20)16-10)7-2-3-8(14)9(15)6-7/h2-6H,1H3,(H,16,20).
What are the key properties of 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 370.66 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 107613876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).