2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C16H10F3N3O2S2 — CID 163893954

IUPAC2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCSc1nc2ncc(C#N)c(OCc3cccc(OC(F)(F)F)c3)c2s1
InChIInChI=1S/C16H10F3N3O2S2/c1-25-15-22-14-13(26-15)12(10(6-20)7-21-14)23-8-9-3-2-4-11(5-9)24-16(17,18)19/h2-5,7H,8H2,1H3
InChIKeyQDZCAGRBAXZOGJ-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.76
Rot. Bonds5

About 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 163893954) has the molecular formula C16H10F3N3O2S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID163893954
Molecular FormulaC16H10F3N3O2S2
Molecular Weight397.40 g/mol
Exact Mass397.02
IUPAC Name2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCSc1nc2ncc(C#N)c(OCc3cccc(OC(F)(F)F)c3)c2s1
InChIInChI=1S/C16H10F3N3O2S2/c1-25-15-22-14-13(26-15)12(10(6-20)7-21-14)23-8-9-3-2-4-11(5-9)24-16(17,18)19/h2-5,7H,8H2,1H3
InChIKeyQDZCAGRBAXZOGJ-UHFFFAOYSA-N
XLogP4.76
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 163893954) is 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CSc1nc2ncc(C#N)c(OCc3cccc(OC(F)(F)F)c3)c2s1.
What is the InChIKey of 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is QDZCAGRBAXZOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2S2/c1-25-15-22-14-13(26-15)12(10(6-20)7-21-14)23-8-9-3-2-4-11(5-9)24-16(17,18)19/h2-5,7H,8H2,1H3.
What are the key properties of 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 397.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 163893954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).