2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate

C15H11N2O3S- — CID 9342286

IUPAC2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate
SMILESCc1csc(/C(C#N)=C/c2ccc(OCC(=O)[O-])cc2)n1
InChIInChI=1S/C15H12N2O3S/c1-10-9-21-15(17-10)12(7-16)6-11-2-4-13(5-3-11)20-8-14(18)19/h2-6,9H,8H2,1H3,(H,18,19)/p-1/b12-6+
InChIKeyUWCUCXFZYAMUJH-WUXMJOGZSA-M
MW299.33 g/mol
LogP1.64
Rot. Bonds5

About 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate

2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate (PubChem CID 9342286) has the molecular formula C15H11N2O3S- and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate
PubChem CID9342286
Molecular FormulaC15H11N2O3S-
Molecular Weight299.33 g/mol
Exact Mass299.05
IUPAC Name2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate
SMILESCc1csc(/C(C#N)=C/c2ccc(OCC(=O)[O-])cc2)n1
InChIInChI=1S/C15H12N2O3S/c1-10-9-21-15(17-10)12(7-16)6-11-2-4-13(5-3-11)20-8-14(18)19/h2-6,9H,8H2,1H3,(H,18,19)/p-1/b12-6+
InChIKeyUWCUCXFZYAMUJH-WUXMJOGZSA-M
XLogP1.64
TPSA86.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342266
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-2-(3,4-dimethylphenoxy)acetohydrazide
CID 8811709
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile
CID 2953831
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate (CID 9342286) is 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate is Cc1csc(/C(C#N)=C/c2ccc(OCC(=O)[O-])cc2)n1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate?
The InChIKey is UWCUCXFZYAMUJH-WUXMJOGZSA-M. The full InChI is InChI=1S/C15H12N2O3S/c1-10-9-21-15(17-10)12(7-16)6-11-2-4-13(5-3-11)20-8-14(18)19/h2-6,9H,8H2,1H3,(H,18,19)/p-1/b12-6+.
What are the key properties of 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate?
2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate has a molecular weight of 299.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 9342286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).