| SpectraBase Spectrum ID |
LhE9o7NjRQj |
| Name |
(2Z)-2-[1-(1,3-Dioxo-2-isoindolyl)-2-methoxy-2-oxoethylidene]-5-(1,3-dithiolan-2-yl)-3,6-dihydro-1,3-thiazine-4-carboxylic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
478.032699824 u |
| Formula |
C20H18N2O6S3 |
| InChI |
InChI=1S/C20H18N2O6S3/c1-27-18(25)13-12(20-29-7-8-30-20)9-31-15(21-13)14(19(26)28-2)22-16(23)10-5-3-4-6-11(10)17(22)24/h3-6,20-21H,7-9H2,1-2H3/b15-14- |
| InChIKey |
MWQCWPLLOOCNQV-PFONDFGASA-N |
| Molecular Weight |
478.552 g/mol |
| SMILES |
C=1(N\C(=C/(N2C(C3=CC=CC=C3C2=O)=O)C(=O)OC)SCC1C1SCCS1)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955124 |
![(2Z)-2-[1-(1,3-dioxo-2-isoindolyl)-2-methoxy-2-oxoethylidene]-5-(1,3-dithiolan-2-yl)-3,6-dihydro-1,3-thiazine-4-carboxylic acid methyl ester](/api/spectrum/LhE9o7NjRQj/structure.png?h=300&w=458 "(2Z)-2-[1-(1,3-dioxo-2-isoindolyl)-2-methoxy-2-oxoethylidene]-5-(1,3-dithiolan-2-yl)-3,6-dihydro-1,3-thiazine-4-carboxylic acid methyl ester")
