5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile

C17H18N2O2S — CID 47569743

IUPAC5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
SMILESCCOc1ccc(CCC(=O)C(C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-21-14-7-4-13(5-8-14)6-9-16(20)15(10-18)17-19-12(2)11-22-17/h4-5,7-8,11,15H,3,6,9H2,1-2H3
InChIKeyISHFGKDNGISRKX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.66
Rot. Bonds7

About 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile

5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile (PubChem CID 47569743) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
PubChem CID47569743
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
SMILESCCOc1ccc(CCC(=O)C(C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-21-14-7-4-13(5-8-14)6-9-16(20)15(10-18)17-19-12(2)11-22-17/h4-5,7-8,11,15H,3,6,9H2,1-2H3
InChIKeyISHFGKDNGISRKX-UHFFFAOYSA-N
XLogP3.66
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 96541175
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8951925
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 40984822
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide
CID 86981823
4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43058505
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
The IUPAC name of 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile (CID 47569743) is 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile is CCOc1ccc(CCC(=O)C(C#N)c2nc(C)cs2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
The InChIKey is ISHFGKDNGISRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-21-14-7-4-13(5-8-14)6-9-16(20)15(10-18)17-19-12(2)11-22-17/h4-5,7-8,11,15H,3,6,9H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile?
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile has a molecular weight of 314.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile is sourced from PubChem (CID 47569743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).