[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate

C13H12N4O2S — CID 99858329

IUPAC[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate
SMILESC[C@H](OC(=O)c1cnc2c(c1)ncn2C)c1nccs1
InChIInChI=1S/C13H12N4O2S/c1-8(12-14-3-4-20-12)19-13(18)9-5-10-11(15-6-9)17(2)7-16-10/h3-8H,1-2H3/t8-/m0/s1
InChIKeyYCWKUMQVULXFFK-QMMMGPOBSA-N
MW288.33 g/mol
LogP2.34
Rot. Bonds3

About [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate

[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 99858329) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate
PubChem CID99858329
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate
SMILESC[C@H](OC(=O)c1cnc2c(c1)ncn2C)c1nccs1
InChIInChI=1S/C13H12N4O2S/c1-8(12-14-3-4-20-12)19-13(18)9-5-10-11(15-6-9)17(2)7-16-10/h3-8H,1-2H3/t8-/m0/s1
InChIKeyYCWKUMQVULXFFK-QMMMGPOBSA-N
XLogP2.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate (CID 99858329) is [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate is C[C@H](OC(=O)c1cnc2c(c1)ncn2C)c1nccs1.
What is the InChIKey of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is YCWKUMQVULXFFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8(12-14-3-4-20-12)19-13(18)9-5-10-11(15-6-9)17(2)7-16-10/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 99858329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).