| SpectraBase Spectrum ID |
3orvPewTUQL |
| Name |
7-(4-Chloro-phenyl)-2-[1,3]dithiolan-2-ylidene-5-phenyl-5H-thiazolo[3,2-A]pyrimidin-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
442.003504332 u |
| Formula |
C21H15ClN2OS3 |
| InChI |
InChI=1S/C21H15ClN2OS3/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)24-19(25)18(28-21(24)23-16)20-26-10-11-27-20/h1-9,12,17H,10-11H2 |
| InChIKey |
NQLAPKWLJSMGJW-UHFFFAOYSA-N |
| Molecular Weight |
442.997 g/mol |
| SMILES |
C1CSC(=C2SC=3N(C2=O)C(C=2C=CC=CC2)C=C(C2=CC=C(C=C2)Cl)N3)S1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950926 |
![7-(4-Chloro-phenyl)-2-[1,3]dithiolan-2-ylidene-5-phenyl-5H-thiazolo[3,2-a]pyrimidin-3-one](/api/spectrum/3orvPewTUQL/structure.png?h=300&w=458 "7-(4-Chloro-phenyl)-2-[1,3]dithiolan-2-ylidene-5-phenyl-5H-thiazolo[3,2-a]pyrimidin-3-one")
