5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine

C7H5BrN2OS — CID 84704833

IUPAC5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCSc1nc2ccc(Br)nc2o1
InChIInChI=1S/C7H5BrN2OS/c1-12-7-9-4-2-3-5(8)10-6(4)11-7/h2-3H,1H3
InChIKeyPGMJSXYQSUCSAY-UHFFFAOYSA-N
MW245.10 g/mol
LogP2.71
Rot. Bonds1

About 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine

5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 84704833) has the molecular formula C7H5BrN2OS and a molecular weight of 245.10 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine
PubChem CID84704833
Molecular FormulaC7H5BrN2OS
Molecular Weight245.10 g/mol
Exact Mass243.93
IUPAC Name5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCSc1nc2ccc(Br)nc2o1
InChIInChI=1S/C7H5BrN2OS/c1-12-7-9-4-2-3-5(8)10-6(4)11-7/h2-3H,1H3
InChIKeyPGMJSXYQSUCSAY-UHFFFAOYSA-N
XLogP2.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine (CID 84704833) is 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine is CSc1nc2ccc(Br)nc2o1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is PGMJSXYQSUCSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2OS/c1-12-7-9-4-2-3-5(8)10-6(4)11-7/h2-3H,1H3.
What are the key properties of 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine?
5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 245.10 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 84704833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).