| SpectraBase Spectrum ID |
5ub1oGfX8yU |
| Name |
7-(4-Bromo-phenyl)-2-(4,5-diphenyl-[1,3]dithiol-2-ylidene)-5-phenyl-5H-thiazolo[3,2-A]pyrimidin-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
635.999939825 u |
| Formula |
C33H21BrN2OS3 |
| InChI |
InChI=1S/C33H21BrN2OS3/c34-25-18-16-21(17-19-25)26-20-27(22-10-4-1-5-11-22)36-31(37)30(40-33(36)35-26)32-38-28(23-12-6-2-7-13-23)29(39-32)24-14-8-3-9-15-24/h1-20,27H |
| InChIKey |
YEWASDLCFOITRX-UHFFFAOYSA-N |
| Molecular Weight |
637.628 g/mol |
| SMILES |
C1=C(C2=CC=C(C=C2)Br)N=C2N(C(C(=C3SC(C4=CC=CC=C4)=C(C4=CC=CC=C4)S3)S2)=O)C1C=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.841765 |
![7-(4-Bromo-phenyl)-2-(4,5-diphenyl-[1,3]dithiol-2-ylidene)-5-phenyl-5H-thiazolo[3,2-a]pyrimidin-3-one](/api/spectrum/5ub1oGfX8yU/structure.png?h=300&w=458 "7-(4-Bromo-phenyl)-2-(4,5-diphenyl-[1,3]dithiol-2-ylidene)-5-phenyl-5H-thiazolo[3,2-a]pyrimidin-3-one")
