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

C12H15BrN2O2S2 — CID 76850315

IUPAC6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCCS(=O)(=O)c1nc2nc(CC)c(Br)cc2s1
InChIInChI=1S/C12H15BrN2O2S2/c1-3-5-6-19(16,17)12-15-11-10(18-12)7-8(13)9(4-2)14-11/h7H,3-6H2,1-2H3
InChIKeyQSMMKQDFAUDLBX-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.59
Rot. Bonds5

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

6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 76850315) has the molecular formula C12H15BrN2O2S2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine
PubChem CID76850315
Molecular FormulaC12H15BrN2O2S2
Molecular Weight363.30 g/mol
Exact Mass361.98
IUPAC Name6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCCS(=O)(=O)c1nc2nc(CC)c(Br)cc2s1
InChIInChI=1S/C12H15BrN2O2S2/c1-3-5-6-19(16,17)12-15-11-10(18-12)7-8(13)9(4-2)14-11/h7H,3-6H2,1-2H3
InChIKeyQSMMKQDFAUDLBX-UHFFFAOYSA-N
XLogP3.59
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine (CID 76850315) is 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine is CCCCS(=O)(=O)c1nc2nc(CC)c(Br)cc2s1.
What is the InChIKey of 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is QSMMKQDFAUDLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S2/c1-3-5-6-19(16,17)12-15-11-10(18-12)7-8(13)9(4-2)14-11/h7H,3-6H2,1-2H3.
What are the key properties of 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine?
6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 363.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butylsulfonyl-5-ethyl-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 76850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).