2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C15H10F3N3O2S2 — CID 147096438

IUPAC2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCSc1nc2ncc(C#N)c(OC3=CC(OC(F)(F)F)=CCC3)c2s1
InChIInChI=1S/C15H10F3N3O2S2/c1-24-14-21-13-12(25-14)11(8(6-19)7-20-13)22-9-3-2-4-10(5-9)23-15(16,17)18/h4-5,7H,2-3H2,1H3
InChIKeyBJUXYCCQLVCVBG-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.76
Rot. Bonds4

About 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 147096438) has the molecular formula C15H10F3N3O2S2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID147096438
Molecular FormulaC15H10F3N3O2S2
Molecular Weight385.39 g/mol
Exact Mass385.02
IUPAC Name2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCSc1nc2ncc(C#N)c(OC3=CC(OC(F)(F)F)=CCC3)c2s1
InChIInChI=1S/C15H10F3N3O2S2/c1-24-14-21-13-12(25-14)11(8(6-19)7-20-13)22-9-3-2-4-10(5-9)23-15(16,17)18/h4-5,7H,2-3H2,1H3
InChIKeyBJUXYCCQLVCVBG-UHFFFAOYSA-N
XLogP4.76
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
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)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 147096438) is 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CSc1nc2ncc(C#N)c(OC3=CC(OC(F)(F)F)=CCC3)c2s1.
What is the InChIKey of 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is BJUXYCCQLVCVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S2/c1-24-14-21-13-12(25-14)11(8(6-19)7-20-13)22-9-3-2-4-10(5-9)23-15(16,17)18/h4-5,7H,2-3H2,1H3.
What are the key properties of 2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-methylsulfanyl-7-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 385.39 g/mol, XLogP of 4.76, 4 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)cyclohexa-1,3-dien-1-yl]oxy-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 147096438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).