2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile

C12H9N3OS — CID 664967

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2ccncc2)n1
InChIInChI=1S/C12H9N3OS/c1-8-7-17-12(15-8)10(6-13)11(16)9-2-4-14-5-3-9/h2-5,7,10H,1H3
InChIKeyIYNXXGFYAYCLRB-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.34
Rot. Bonds3

About 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile (PubChem CID 664967) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
PubChem CID664967
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2ccncc2)n1
InChIInChI=1S/C12H9N3OS/c1-8-7-17-12(15-8)10(6-13)11(16)9-2-4-14-5-3-9/h2-5,7,10H,1H3
InChIKeyIYNXXGFYAYCLRB-UHFFFAOYSA-N
XLogP2.34
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile (CID 664967) is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile is Cc1csc(C(C#N)C(=O)c2ccncc2)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
The InChIKey is IYNXXGFYAYCLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-8-7-17-12(15-8)10(6-13)11(16)9-2-4-14-5-3-9/h2-5,7,10H,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile has a molecular weight of 243.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 664967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).