| SpectraBase Spectrum ID |
1zv2jO7buvk |
| Name |
3-Thiazolebutanamide, 5-[1,3-benzodioxol-5-ylmethylidene]-N-[2-(6-formyl-7-methoxy-1,3-benzodioxol-5-yl)ethyl]dihydro-N-methyl-4-oxo-2-thioxo-, (5S)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
570.113058145 u |
| Formula |
C27H26N2O8S2 |
| InChI |
InChI=1S/C27H26N2O8S2/c1-28(9-7-17-12-21-25(37-15-36-21)24(33-2)18(17)13-30)23(31)4-3-8-29-26(32)22(39-27(29)38)11-16-5-6-19-20(10-16)35-14-34-19/h5-6,10-13H,3-4,7-9,14-15H2,1-2H3/b22-11- |
| InChIKey |
AQGARXMJRRGCLE-JJFYIABZSA-N |
| Molecular Weight |
570.631 g/mol |
| SMILES |
COC=1C(=C(CCN(C(CCCN2C(S\C(C2=O)=C\C=2C=C3OCOC3=CC2)=S)=O)C)C=C2C1OCO2)C=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.801281 |
![3-Thiazolebutanamide, 5-[1,3-benzodioxol-5-ylmethylidene]-N-[2-(6-formyl-7-methoxy-1,3-benzodioxol-5-yl)ethyl]dihydro-N-methyl-4-oxo-2-thioxo-, (5S)-](/api/spectrum/1zv2jO7buvk/structure.png?h=300&w=458 "3-Thiazolebutanamide, 5-[1,3-benzodioxol-5-ylmethylidene]-N-[2-(6-formyl-7-methoxy-1,3-benzodioxol-5-yl)ethyl]dihydro-N-methyl-4-oxo-2-thioxo-, (5S)-")
