(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C14H12N2OS — CID 39358185

IUPAC(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cccc(/C=C(\C#N)c2nccs2)c1
InChIInChI=1S/C14H12N2OS/c1-2-17-13-5-3-4-11(9-13)8-12(10-15)14-16-6-7-18-14/h3-9H,2H2,1H3/b12-8+
InChIKeyMXXDYGXCBOGBKJ-XYOKQWHBSA-N
MW256.33 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 39358185) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID39358185
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cccc(/C=C(\C#N)c2nccs2)c1
InChIInChI=1S/C14H12N2OS/c1-2-17-13-5-3-4-11(9-13)8-12(10-15)14-16-6-7-18-14/h3-9H,2H2,1H3/b12-8+
InChIKeyMXXDYGXCBOGBKJ-XYOKQWHBSA-N
XLogP3.61
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39346516
(Z)-3-(3-propoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535661
3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 71835537
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275
(Z)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enenitrile
CID 18558306
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
1-ethoxy-3-(2-methylprop-1-enyl)benzene
CID 139695062
(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39247753
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
2-(6-ethoxy-4-oxo-3H-quinazolin-2-yl)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 135520895
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 39358185) is (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1cccc(/C=C(\C#N)c2nccs2)c1.
What is the InChIKey of (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is MXXDYGXCBOGBKJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-2-17-13-5-3-4-11(9-13)8-12(10-15)14-16-6-7-18-14/h3-9H,2H2,1H3/b12-8+.
What are the key properties of (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 256.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 39358185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).