| SpectraBase Spectrum ID |
AaXDNxHgOQA |
| Name |
2-(4-Nitrophenyl)-3-iodo-5-methylbenzo[B][1,4]thiazepin-4(5H)-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
437.953508393 u |
| Formula |
C16H11IN2O3S |
| InChI |
InChI=1S/C16H11IN2O3S/c1-18-12-4-2-3-5-13(12)23-15(14(17)16(18)20)10-6-8-11(9-7-10)19(21)22/h2-9H,1H3 |
| InChIKey |
RGIUFRXCWXQXBY-UHFFFAOYSA-N |
| Molecular Weight |
438.239 g/mol |
| SMILES |
C=1(C(N(C2=CC=CC=C2SC1C1=CC=C(N(=O)=O)C=C1)C)=O)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.845874 |
![2-(4-nitrophenyl)-3-iodo-5-methylbenzo[b][1,4]thiazepin-4(5H)-one](/api/spectrum/AaXDNxHgOQA/structure.png?h=300&w=458 "2-(4-nitrophenyl)-3-iodo-5-methylbenzo[b][1,4]thiazepin-4(5H)-one")
