![3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile](/api/spectrum/1HHNpmmbUA9/structure.png?h=300&w=458 "3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile")
| SpectraBase Compound ID | 3fVkMfk66TU |
|---|---|
| InChI | InChI=1S/C13H10N2O2S/c14-7-4-8-15-12(16)11(18-13(15)17)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2/b11-9+ |
| InChIKey | ROMFZBBIJSONPM-PKNBQFBNSA-N |
| Mol Weight | 258.29 g/mol |
| Molecular Formula | C13H10N2O2S |
| Exact Mass | 258.046299 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1HHNpmmbUA9 |
|---|---|
| Name | 3-[(5E)-5-Benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanenitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 258.046298742 u |
| Formula | C13H10N2O2S |
| InChI | InChI=1S/C13H10N2O2S/c14-7-4-8-15-12(16)11(18-13(15)17)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2/b11-9+ |
| InChIKey | ROMFZBBIJSONPM-PKNBQFBNSA-N |
| Molecular Weight | 258.295 g/mol |
| SMILES | C=1C=CC(\C=C/2C(N(C(S2)=O)CCC#N)=O)=CC1 |