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

C12H9N3OS — CID 2040458

IUPAC(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
SMILESCc1csc([C@@H](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/t10-/m0/s1
InChIKeyIYNXXGFYAYCLRB-JTQLQIEISA-N
MW243.29 g/mol
LogP2.34
Rot. Bonds3

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

(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile (PubChem CID 2040458) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
PubChem CID2040458
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
SMILESCc1csc([C@@H](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/t10-/m0/s1
InChIKeyIYNXXGFYAYCLRB-JTQLQIEISA-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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Related Compounds

4-Methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxamide
CID 1483714
5-Acetyl-6-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 869493
4,6-Dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 685878
Sbb062309
CID 1485005
1-(4-Methyl-2-(pyridin-2-yl)thiazol-5-yl)ethanone
CID 1488132
5-Acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 658082
2-(4-Methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
CID 664967
(1E,4E,6E)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)-7-(1,3-thiazol-2-yl)hepta-1,4,6-trien-3-one
CID 137634877
(1E,4E,6E)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)-7-pyridin-2-ylhepta-1,4,6-trien-3-one
CID 137642814
(1E,4E,6E)-7-(3-fluoro-4-pyridinyl)-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]hepta-1,4,6-trien-3-one
CID 137650267
(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-phenylprop-2-en-1-one
CID 71654365
(E)-3-(2,4-difluorophenyl)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 71654368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
The IUPAC name of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile (CID 2040458) is (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile.
What is the SMILES notation for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
The canonical SMILES for (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile is Cc1csc([C@@H](C#N)C(=O)c2ccncc2)n1.
What is the InChIKey of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
The InChIKey is IYNXXGFYAYCLRB-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile?
(2S)-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 (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 2040458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).