| SpectraBase Compound ID | J641nXvI1IN |
|---|---|
| InChI | InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) |
| InChIKey | BCSVCWVQNOXFGL-UHFFFAOYSA-N |
| Mol Weight | 419.38 g/mol |
| Molecular Formula | C19H12F3N3O3S |
| Exact Mass | 419.055147 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HeiZSkECDE0 |
|---|---|
| Name | Zopolrestat |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 419.055146918 u |
| Formula | C19H12F3N3O3S |
| InChI | InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) |
| InChIKey | BCSVCWVQNOXFGL-UHFFFAOYSA-N |
| Molecular Weight | 419.378 g/mol |
| SMILES | OC(CC1=NN(CC2=NC3=C(C=CC(=C3)C(F)(F)F)S2)C(C=2C=CC=CC12)=O)=O |