| SpectraBase Spectrum ID |
5WG7oosTe1M |
| Name |
5-[[1-oxo-2-(3-oxo-4H-1,4-Benzothiazin-2-yl)ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.088557476 u |
| Formula |
C20H18N2O6S |
| InChI |
InChI=1S/C20H18N2O6S/c1-27-19(25)11-7-12(20(26)28-2)9-13(8-11)21-17(23)10-16-18(24)22-14-5-3-4-6-15(14)29-16/h3-9,16H,10H2,1-2H3,(H,21,23)(H,22,24) |
| InChIKey |
CAQZNWWQKPNNST-UHFFFAOYSA-N |
| Molecular Weight |
414.432 g/mol |
| SMILES |
C=1C=C2NC(C(SC2=CC1)CC(NC1=CC(C(=O)OC)=CC(=C1)C(=O)OC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934507 |
![5-[[1-oxo-2-(3-oxo-4H-1,4-benzothiazin-2-yl)ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester](/api/spectrum/5WG7oosTe1M/structure.png?h=300&w=458 "5-[[1-oxo-2-(3-oxo-4H-1,4-benzothiazin-2-yl)ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester")
