4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C21H18N2O2S — CID 23965686

IUPAC4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCCc1ccc(OCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H18N2O2S/c1-2-15-8-10-17(11-9-15)25-13-20(24)18(12-22)21-23-19(14-26-21)16-6-4-3-5-7-16/h3-11,14,18H,2,13H2,1H3
InChIKeyGKKXZPZXYRWNRP-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.63
Rot. Bonds7

About 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 23965686) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
PubChem CID23965686
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESCCc1ccc(OCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H18N2O2S/c1-2-15-8-10-17(11-9-15)25-13-20(24)18(12-22)21-23-19(14-26-21)16-6-4-3-5-7-16/h3-11,14,18H,2,13H2,1H3
InChIKeyGKKXZPZXYRWNRP-UHFFFAOYSA-N
XLogP4.63
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
CID 23822844
4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23939774
4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
CID 4600376
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724410
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-4-[(1S)-cyclopent-2-en-1-yl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 94814714
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617506
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 134010528
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 23965686) is 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is CCc1ccc(OCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is GKKXZPZXYRWNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-2-15-8-10-17(11-9-15)25-13-20(24)18(12-22)21-23-19(14-26-21)16-6-4-3-5-7-16/h3-11,14,18H,2,13H2,1H3.
What are the key properties of 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 362.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 23965686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).