| SpectraBase Spectrum ID |
7fWcrnUA3Mm |
| Name |
4-Chlorothiobenzoic acid, S-[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydrothiazol-2-yl]ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
392.945176280 u |
| Formula |
C17H9Cl2NO2S2 |
| InChI |
InChI=1S/C17H9Cl2NO2S2/c18-12-5-1-10(2-6-12)9-14-15(21)20-17(23-14)24-16(22)11-3-7-13(19)8-4-11/h1-9H/b14-9+ |
| InChIKey |
TXUGNIFSWVTLAU-NTEUORMPSA-N |
| Molecular Weight |
394.290 g/mol |
| SMILES |
C1=C(C=CC(=C1)\C=C/1C(N=C(S1)SC(C1=CC=C(C=C1)Cl)=O)=O)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.895853 |
![4-Chlorothiobenzoic acid, S-[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydrothiazol-2-yl]ester](/api/spectrum/7fWcrnUA3Mm/structure.png?h=300&w=458 "4-Chlorothiobenzoic acid, S-[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydrothiazol-2-yl]ester")
