3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile

C9H6ClN3OS — CID 67721256

IUPAC3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile
SMILESN#CCCn1c(=O)sc2ncc(Cl)cc21
InChIInChI=1S/C9H6ClN3OS/c10-6-4-7-8(12-5-6)15-9(14)13(7)3-1-2-11/h4-5H,1,3H2
InChIKeyABKAUNJOZBSPFM-UHFFFAOYSA-N
MW239.69 g/mol
LogP2.03
Rot. Bonds2

About 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile

3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile (PubChem CID 67721256) has the molecular formula C9H6ClN3OS and a molecular weight of 239.69 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile
PubChem CID67721256
Molecular FormulaC9H6ClN3OS
Molecular Weight239.69 g/mol
Exact Mass238.99
IUPAC Name3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile
SMILESN#CCCn1c(=O)sc2ncc(Cl)cc21
InChIInChI=1S/C9H6ClN3OS/c10-6-4-7-8(12-5-6)15-9(14)13(7)3-1-2-11/h4-5H,1,3H2
InChIKeyABKAUNJOZBSPFM-UHFFFAOYSA-N
XLogP2.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile?
The IUPAC name of 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile (CID 67721256) is 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile.
What is the SMILES notation for 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile?
The canonical SMILES for 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile is N#CCCn1c(=O)sc2ncc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile?
The InChIKey is ABKAUNJOZBSPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3OS/c10-6-4-7-8(12-5-6)15-9(14)13(7)3-1-2-11/h4-5H,1,3H2.
What are the key properties of 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile?
3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile has a molecular weight of 239.69 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-oxo-[1,3]thiazolo[5,4-b]pyridin-1-yl)propanenitrile is sourced from PubChem (CID 67721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).