6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine

C12H15BrN2OS2 — CID 76850310

IUPAC6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCCS(=O)c1nc2nc(C)c(Br)c(C)c2s1
InChIInChI=1S/C12H15BrN2OS2/c1-4-5-6-18(16)12-15-11-10(17-12)7(2)9(13)8(3)14-11/h4-6H2,1-3H3
InChIKeyNRFVGGLTKNFMCH-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.98
Rot. Bonds4

About 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine

6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 76850310) has the molecular formula C12H15BrN2OS2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine
PubChem CID76850310
Molecular FormulaC12H15BrN2OS2
Molecular Weight347.30 g/mol
Exact Mass345.98
IUPAC Name6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCCS(=O)c1nc2nc(C)c(Br)c(C)c2s1
InChIInChI=1S/C12H15BrN2OS2/c1-4-5-6-18(16)12-15-11-10(17-12)7(2)9(13)8(3)14-11/h4-6H2,1-3H3
InChIKeyNRFVGGLTKNFMCH-UHFFFAOYSA-N
XLogP3.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine (CID 76850310) is 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine is CCCCS(=O)c1nc2nc(C)c(Br)c(C)c2s1.
What is the InChIKey of 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is NRFVGGLTKNFMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS2/c1-4-5-6-18(16)12-15-11-10(17-12)7(2)9(13)8(3)14-11/h4-6H2,1-3H3.
What are the key properties of 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine?
6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 347.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butylsulfinyl-5,7-dimethyl-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 76850310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).