(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C15H14N2O2S — CID 136926689

IUPAC(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc(C)cs2)ccc1O
InChIInChI=1S/C15H14N2O2S/c1-3-19-14-7-11(4-5-13(14)18)6-12(8-16)15-17-10(2)9-20-15/h4-7,9,18H,3H2,1-2H3/b12-6-
InChIKeyKNJKHDPXTKLFRM-SDQBBNPISA-N
MW286.36 g/mol
LogP3.62
Rot. Bonds4

About (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 136926689) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID136926689
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc(C)cs2)ccc1O
InChIInChI=1S/C15H14N2O2S/c1-3-19-14-7-11(4-5-13(14)18)6-12(8-16)15-17-10(2)9-20-15/h4-7,9,18H,3H2,1-2H3/b12-6-
InChIKeyKNJKHDPXTKLFRM-SDQBBNPISA-N
XLogP3.62
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(E)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 135851101
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 112538626
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864221
2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate
CID 9342286
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535626
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 75412987
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212443
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 43025729

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 136926689) is (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc(C)cs2)ccc1O.
What is the InChIKey of (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is KNJKHDPXTKLFRM-SDQBBNPISA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-19-14-7-11(4-5-13(14)18)6-12(8-16)15-17-10(2)9-20-15/h4-7,9,18H,3H2,1-2H3/b12-6-.
What are the key properties of (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 286.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136926689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).