| SpectraBase Spectrum ID |
7Ifm9IQpf1Q |
| Name |
(1R*,2R*,3S*)-1-(4-Methoyphenyl)-2-methyl-3-phenyl-2,3-dihydro-1H-pyrido[2,1-B]benzothiazole-4-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.145284509 u |
| Formula |
C26H22N2OS |
| InChI |
InChI=1S/C26H22N2OS/c1-17-24(18-8-4-3-5-9-18)21(16-27)26-28(22-10-6-7-11-23(22)30-26)25(17)19-12-14-20(29-2)15-13-19/h3-15,17,24-25H,1-2H3/t17-,24+,25-/m1/s1 |
| InChIKey |
FADLDEYXBIMVKE-HCOMASKESA-N |
| Molecular Weight |
410.535 g/mol |
| SMILES |
C12=C([C@](C=3C=CC=CC3)([C@]([C@@](N1C1=CC=CC=C1S2)(C=1C=CC(=CC1)OC)[H])(C)[H])[H])C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.806631 |
![(1R*,2R*,3S*)-1-(4-Methoyphenyl)-2-methyl-3-phenyl-2,3-dihydro-1H-pyrido[2,1-b]benzothiazole-4-carbonitrile](/api/spectrum/7Ifm9IQpf1Q/structure.png?h=300&w=458 "(1R*,2R*,3S*)-1-(4-Methoyphenyl)-2-methyl-3-phenyl-2,3-dihydro-1H-pyrido[2,1-b]benzothiazole-4-carbonitrile")
