3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C16H16N2O3S — CID 47569787

IUPAC3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCOCCOc1ccccc1C(=O)C(C#N)c1nc(C)cs1
InChIInChI=1S/C16H16N2O3S/c1-11-10-22-16(18-11)13(9-17)15(19)12-5-3-4-6-14(12)21-8-7-20-2/h3-6,10,13H,7-8H2,1-2H3
InChIKeyAXWZNPPQJGGISF-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 47569787) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID47569787
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCOCCOc1ccccc1C(=O)C(C#N)c1nc(C)cs1
InChIInChI=1S/C16H16N2O3S/c1-11-10-22-16(18-11)13(9-17)15(19)12-5-3-4-6-14(12)21-8-7-20-2/h3-6,10,13H,7-8H2,1-2H3
InChIKeyAXWZNPPQJGGISF-UHFFFAOYSA-N
XLogP2.97
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981800
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 40984819
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile
CID 86981824
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile
CID 75441901
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 47569787) is 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is COCCOc1ccccc1C(=O)C(C#N)c1nc(C)cs1.
What is the InChIKey of 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is AXWZNPPQJGGISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-10-22-16(18-11)13(9-17)15(19)12-5-3-4-6-14(12)21-8-7-20-2/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 316.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 47569787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).