3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile

C19H17N3O3S — CID 14953523

IUPAC3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESCOc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIInChI=1S/C19H17N3O3S/c1-23-17-5-2-4-14(12-17)13-24-16-8-6-15(7-9-16)18-21-22(11-3-10-20)19(26)25-18/h2,4-9,12H,3,11,13H2,1H3
InChIKeyFIAUZBQGIVVELQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.37
Rot. Bonds7

About 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile

3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (PubChem CID 14953523) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
PubChem CID14953523
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile
SMILESCOc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1
InChIInChI=1S/C19H17N3O3S/c1-23-17-5-2-4-14(12-17)13-24-16-8-6-15(7-9-16)18-21-22(11-3-10-20)19(26)25-18/h2,4-9,12H,3,11,13H2,1H3
InChIKeyFIAUZBQGIVVELQ-UHFFFAOYSA-N
XLogP4.37
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile (CID 14953523) is 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is COc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1.
What is the InChIKey of 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
The InChIKey is FIAUZBQGIVVELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-23-17-5-2-4-14(12-17)13-24-16-8-6-15(7-9-16)18-21-22(11-3-10-20)19(26)25-18/h2,4-9,12H,3,11,13H2,1H3.
What are the key properties of 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile?
3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile has a molecular weight of 367.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3-methoxyphenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]propanenitrile is sourced from PubChem (CID 14953523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).