Ethyl 4-(3-oxo-2,3-dihydroisothiazol-2-yl)benzoate

enlarge

Systematic / IUPAC Name: Ethyl 4-(3-oxo-1,2-thiazol-2-yl)benzoate

ID: Reference8621

Other Names: Benzoic acid, 4-(3-oxo-2(3H)-isothiazolyl)-, ethyl ester;
Ethyl 4-(3-oxo-2(3H)-isothiazolyl)benzoate;
Ethyl 4-(3-oxoisothiazol-2(3H)-yl)benzoate

Formula: C12H11NO3S

Spectral Data

Ethyl 4-(3-oxo-2,3-dihydroisothiazol-2-yl)benzoate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 110
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/6/2019 8:16:36 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3
InChI Key BZBRYBISKLKJCA-UHFFFAOYSA-N
Canonical SMILES CCOC(=O)C1=CC=C(C=C1)N2C(=O)C=CS2
CAS
Splash
Other Names Benzoic acid, 4-(3-oxo-2(3H)-isothiazolyl)-, ethyl ester;
Ethyl 4-(3-oxo-2(3H)-isothiazolyl)benzoate;
Ethyl 4-(3-oxoisothiazol-2(3H)-yl)benzoate

In Other Databases

ChEMBL CHEMBL3318332
ChemSpider 3583710
PubChem 4381769