2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine

C13H9BrN2S2 — CID 117097310

IUPAC2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine
SMILESBrc1cnc2sc(SCc3ccccc3)nc2c1
InChIInChI=1S/C13H9BrN2S2/c14-10-6-11-12(15-7-10)18-13(16-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyLXBATAPTIBXRDR-UHFFFAOYSA-N
MW337.27 g/mol
LogP4.75
Rot. Bonds3

About 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine

2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 117097310) has the molecular formula C13H9BrN2S2 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine
PubChem CID117097310
Molecular FormulaC13H9BrN2S2
Molecular Weight337.27 g/mol
Exact Mass335.94
IUPAC Name2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine
SMILESBrc1cnc2sc(SCc3ccccc3)nc2c1
InChIInChI=1S/C13H9BrN2S2/c14-10-6-11-12(15-7-10)18-13(16-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyLXBATAPTIBXRDR-UHFFFAOYSA-N
XLogP4.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine (CID 117097310) is 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine is Brc1cnc2sc(SCc3ccccc3)nc2c1.
What is the InChIKey of 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is LXBATAPTIBXRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S2/c14-10-6-11-12(15-7-10)18-13(16-11)17-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine?
2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 337.27 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 117097310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).