6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine

C8H4BrF3N2O2S2 — CID 76850325

IUPAC6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESO=S(=O)(CC(F)(F)F)c1nc2ncc(Br)cc2s1
InChIInChI=1S/C8H4BrF3N2O2S2/c9-4-1-5-6(13-2-4)14-7(17-5)18(15,16)3-8(10,11)12/h1-2H,3H2
InChIKeyILTDUYXMGVAKPS-UHFFFAOYSA-N
MW361.16 g/mol
LogP2.79
Rot. Bonds2

About 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine

6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 76850325) has the molecular formula C8H4BrF3N2O2S2 and a molecular weight of 361.16 g/mol. Its IUPAC name is 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine
PubChem CID76850325
Molecular FormulaC8H4BrF3N2O2S2
Molecular Weight361.16 g/mol
Exact Mass359.88
IUPAC Name6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESO=S(=O)(CC(F)(F)F)c1nc2ncc(Br)cc2s1
InChIInChI=1S/C8H4BrF3N2O2S2/c9-4-1-5-6(13-2-4)14-7(17-5)18(15,16)3-8(10,11)12/h1-2H,3H2
InChIKeyILTDUYXMGVAKPS-UHFFFAOYSA-N
XLogP2.79
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine (CID 76850325) is 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine is O=S(=O)(CC(F)(F)F)c1nc2ncc(Br)cc2s1.
What is the InChIKey of 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is ILTDUYXMGVAKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O2S2/c9-4-1-5-6(13-2-4)14-7(17-5)18(15,16)3-8(10,11)12/h1-2H,3H2.
What are the key properties of 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 361.16 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 76850325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).