tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate

C13H13N3O2S — CID 122163837

IUPACtert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc2cccnc2s1
InChIInChI=1S/C13H13N3O2S/c1-13(2,3)18-12(17)8(7-14)10-16-9-5-4-6-15-11(9)19-10/h4-6,8H,1-3H3
InChIKeySQHODDAYNRBUSQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate

tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate (PubChem CID 122163837) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
PubChem CID122163837
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nametert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc2cccnc2s1
InChIInChI=1S/C13H13N3O2S/c1-13(2,3)18-12(17)8(7-14)10-16-9-5-4-6-15-11(9)19-10/h4-6,8H,1-3H3
InChIKeySQHODDAYNRBUSQ-UHFFFAOYSA-N
XLogP2.64
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate (CID 122163837) is tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate is CC(C)(C)OC(=O)C(C#N)c1nc2cccnc2s1.
What is the InChIKey of tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate?
The InChIKey is SQHODDAYNRBUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-13(2,3)18-12(17)8(7-14)10-16-9-5-4-6-15-11(9)19-10/h4-6,8H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate?
tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate has a molecular weight of 275.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate is sourced from PubChem (CID 122163837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).