| SpectraBase Spectrum ID |
79cY3N9W9ja |
| Name |
2-{[2-(1,3-Benzothiazol-2-ylsulfonyl)ethyl]sulfanyl}-6-(4-bromophenyl)-4-(4-methoxyphenyl)nicotinonitrile |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
620.985018035 u |
| Formula |
C28H20BrN3O3S3 |
| InChI |
InChI=1S/C28H20BrN3O3S3/c1-35-21-12-8-18(9-13-21)22-16-25(19-6-10-20(29)11-7-19)31-27(23(22)17-30)36-14-15-38(33,34)28-32-24-4-2-3-5-26(24)37-28/h2-13,16H,14-15H2,1H3 |
| InChIKey |
XMTUGNXPPICBQH-UHFFFAOYSA-N |
| SMILES |
C1(S(CCSC=2C(=C(C=3C=CC(=CC3)OC)C=C(N2)C2=CC=C(C=C2)Br)C#N)(=O)=O)=NC=2C=CC=CC2S1 |
![2-{[2-(1,3-Benzothiazol-2-ylsulfonyl)ethyl]sulfanyl}-6-(4-bromophenyl)-4-(4-methoxyphenyl)nicotinonitrile](/api/spectrum/79cY3N9W9ja/structure.png?h=300&w=458 "2-{[2-(1,3-Benzothiazol-2-ylsulfonyl)ethyl]sulfanyl}-6-(4-bromophenyl)-4-(4-methoxyphenyl)nicotinonitrile")
