(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C14H12N2O2S — CID 136924239

IUPAC(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc(C)cs2)ccc1O
InChIInChI=1S/C14H12N2O2S/c1-9-8-19-14(16-9)11(7-15)5-10-3-4-12(17)13(6-10)18-2/h3-6,8,17H,1-2H3/b11-5-
InChIKeyILADGXUQRCRAOS-WZUFQYTHSA-N
MW272.33 g/mol
LogP3.23
Rot. Bonds3

About (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 136924239) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID136924239
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc(C)cs2)ccc1O
InChIInChI=1S/C14H12N2O2S/c1-9-8-19-14(16-9)11(7-15)5-10-3-4-12(17)13(6-10)18-2/h3-6,8,17H,1-2H3/b11-5-
InChIKeyILADGXUQRCRAOS-WZUFQYTHSA-N
XLogP3.23
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.23
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-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(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-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822231
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 3734532
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 3443641
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212443

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 136924239) is (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc(C)cs2)ccc1O.
What is the InChIKey of (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is ILADGXUQRCRAOS-WZUFQYTHSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-8-19-14(16-9)11(7-15)5-10-3-4-12(17)13(6-10)18-2/h3-6,8,17H,1-2H3/b11-5-.
What are the key properties of (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 272.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136924239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).