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

C11H13BrN2S2 — CID 76850319

IUPAC6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCCSc1nc2nc(C)c(Br)cc2s1
InChIInChI=1S/C11H13BrN2S2/c1-3-4-5-15-11-14-10-9(16-11)6-8(12)7(2)13-10/h6H,3-5H2,1-2H3
InChIKeyMXZHQSZQNHDRSQ-UHFFFAOYSA-N
MW317.28 g/mol
LogP4.65
Rot. Bonds4

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

6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 76850319) has the molecular formula C11H13BrN2S2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine
PubChem CID76850319
Molecular FormulaC11H13BrN2S2
Molecular Weight317.28 g/mol
Exact Mass315.97
IUPAC Name6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCCSc1nc2nc(C)c(Br)cc2s1
InChIInChI=1S/C11H13BrN2S2/c1-3-4-5-15-11-14-10-9(16-11)6-8(12)7(2)13-10/h6H,3-5H2,1-2H3
InChIKeyMXZHQSZQNHDRSQ-UHFFFAOYSA-N
XLogP4.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine (CID 76850319) is 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine is CCCCSc1nc2nc(C)c(Br)cc2s1.
What is the InChIKey of 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is MXZHQSZQNHDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S2/c1-3-4-5-15-11-14-10-9(16-11)6-8(12)7(2)13-10/h6H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine?
6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 317.28 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butylsulfanyl-5-methyl-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 76850319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).