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3,5-bis[(p-Nitrobenzyl)thio]-4-isothiazolecarbonitrile

View entire compound with spectra: 2 NMR, and 1 FTIR

3,5-bis[(p-Nitrobenzyl)thio]-4-isothiazolecarbonitrile
SpectraBase Compound ID 7SgahB1XHcb
InChI InChI=1S/C18H12N4O4S3/c19-9-16-17(27-10-12-1-5-14(6-2-12)21(23)24)20-29-18(16)28-11-13-3-7-15(8-4-13)22(25)26/h1-8H,10-11H2
InChIKey MORIEZVIIBHGJZ-UHFFFAOYSA-N
Mol Weight 444.5 g/mol
Molecular Formula C18H12N4O4S3
Exact Mass 444.002068 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7OdtyRQXtCM
Name 3,5-bis[(p-Nitrobenzyl)thio]-4-isothiazolecarbonitrile
Comments Computed using HOSE algorithm
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Exact Mass 444.002068400 u
Formula C18H12N4O4S3
InChI InChI=1S/C18H12N4O4S3/c19-9-16-17(27-10-12-1-5-14(6-2-12)21(23)24)20-29-18(16)28-11-13-3-7-15(8-4-13)22(25)26/h1-8H,10-11H2
InChIKey MORIEZVIIBHGJZ-UHFFFAOYSA-N
Molecular Weight 444.498 g/mol
SMILES N(=O)(=O)C=1C=CC(CSC2=NSC(SCC3=CC=C(C=C3)N(=O)=O)=C2C#N)=CC1