3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile

C19H16N2O3S — CID 138471277

IUPAC3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCOc1cccc(-c2cncs2)c1
InChIInChI=1S/C19H16N2O3S/c1-22-18-9-14(11-20)5-6-17(18)24-8-7-23-16-4-2-3-15(10-16)19-12-21-13-25-19/h2-6,9-10,12-13H,7-8H2,1H3
InChIKeyJQUZTYJSEDQHHI-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.15
Rot. Bonds7

About 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile

3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471277) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471277
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCOc1cccc(-c2cncs2)c1
InChIInChI=1S/C19H16N2O3S/c1-22-18-9-14(11-20)5-6-17(18)24-8-7-23-16-4-2-3-15(10-16)19-12-21-13-25-19/h2-6,9-10,12-13H,7-8H2,1H3
InChIKeyJQUZTYJSEDQHHI-UHFFFAOYSA-N
XLogP4.15
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.15
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

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3-methoxy-4-(2-thiophen-2-ylethoxy)benzonitrile
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4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
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3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
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4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-[(6-amino-2-pyridinyl)methoxy]-3-methoxybenzonitrile
CID 79239685
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile (CID 138471277) is 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile is COc1cc(C#N)ccc1OCCOc1cccc(-c2cncs2)c1.
What is the InChIKey of 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is JQUZTYJSEDQHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-22-18-9-14(11-20)5-6-17(18)24-8-7-23-16-4-2-3-15(10-16)19-12-21-13-25-19/h2-6,9-10,12-13H,7-8H2,1H3.
What are the key properties of 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile?
3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 352.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[3-(1,3-thiazol-5-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).