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

C9H6BrF3N2O2S2 — CID 76850354

IUPAC6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESCc1nc2nc(S(=O)(=O)CC(F)(F)F)sc2cc1Br
InChIInChI=1S/C9H6BrF3N2O2S2/c1-4-5(10)2-6-7(14-4)15-8(18-6)19(16,17)3-9(11,12)13/h2H,3H2,1H3
InChIKeyKZLCRTHWNIXXJO-UHFFFAOYSA-N
MW375.19 g/mol
LogP3.10
Rot. Bonds2

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

6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 76850354) has the molecular formula C9H6BrF3N2O2S2 and a molecular weight of 375.19 g/mol. Its IUPAC name is 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine
PubChem CID76850354
Molecular FormulaC9H6BrF3N2O2S2
Molecular Weight375.19 g/mol
Exact Mass373.90
IUPAC Name6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESCc1nc2nc(S(=O)(=O)CC(F)(F)F)sc2cc1Br
InChIInChI=1S/C9H6BrF3N2O2S2/c1-4-5(10)2-6-7(14-4)15-8(18-6)19(16,17)3-9(11,12)13/h2H,3H2,1H3
InChIKeyKZLCRTHWNIXXJO-UHFFFAOYSA-N
XLogP3.10
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine (CID 76850354) is 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine is Cc1nc2nc(S(=O)(=O)CC(F)(F)F)sc2cc1Br.
What is the InChIKey of 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is KZLCRTHWNIXXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2S2/c1-4-5(10)2-6-7(14-4)15-8(18-6)19(16,17)3-9(11,12)13/h2H,3H2,1H3.
What are the key properties of 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine?
6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 375.19 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-2-(2,2,2-trifluoroethylsulfonyl)-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 76850354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).