(E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

C20H12N4O2S — CID 169224152

IUPAC(E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)c1nsc(/C(C#N)=C/c2ccc(O)cc2)n1
InChIInChI=1S/C20H12N4O2S/c21-11-15(9-13-1-5-17(25)6-2-13)19-23-20(27-24-19)16(12-22)10-14-3-7-18(26)8-4-14/h1-10,25-26H/b15-9+,16-10+
InChIKeyYDZBNKQGJGVZEV-KAVGSWPWSA-N
MW372.41 g/mol
LogP4.08
Rot. Bonds4

About (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

(E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 169224152) has the molecular formula C20H12N4O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID169224152
Molecular FormulaC20H12N4O2S
Molecular Weight372.41 g/mol
Exact Mass372.07
IUPAC Name(E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)c1nsc(/C(C#N)=C/c2ccc(O)cc2)n1
InChIInChI=1S/C20H12N4O2S/c21-11-15(9-13-1-5-17(25)6-2-13)19-23-20(27-24-19)16(12-22)10-14-3-7-18(26)8-4-14/h1-10,25-26H/b15-9+,16-10+
InChIKeyYDZBNKQGJGVZEV-KAVGSWPWSA-N
XLogP4.08
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
CID 166611225
(E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 166611263
(E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
CID 166611292
(E)-3-(2-chlorophenyl)-2-[5-[(E)-2-(2-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
CID 169224150
(Z)-3-(4-hydroxyphenyl)-2-methylprop-2-enenitrile
CID 131354585
(Z)-3-(4-aminophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 18988732
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135721710
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
(E)-3-(4-hydroxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577056
3-(4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
4-[(Z)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299045

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 169224152) is (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)cc1)c1nsc(/C(C#N)=C/c2ccc(O)cc2)n1.
What is the InChIKey of (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is YDZBNKQGJGVZEV-KAVGSWPWSA-N. The full InChI is InChI=1S/C20H12N4O2S/c21-11-15(9-13-1-5-17(25)6-2-13)19-23-20(27-24-19)16(12-22)10-14-3-7-18(26)8-4-14/h1-10,25-26H/b15-9+,16-10+.
What are the key properties of (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 372.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[(E)-1-cyano-2-(4-hydroxyphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169224152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).