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2-[[5-[2-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide

View entire compound with spectra: 2 NMR, and 1 MS (GC)

2-[[5-[2-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide
SpectraBase Compound ID JUkio6VGVOi
InChI InChI=1S/C20H14F6N4O2S3/c21-19(22,23)11-5-1-3-7-13(11)27-15(31)9-33-17-29-18(35-30-17)34-10-16(32)28-14-8-4-2-6-12(14)20(24,25)26/h1-8H,9-10H2,(H,27,31)(H,28,32)
InChIKey KERLFUIDWLRXEL-UHFFFAOYSA-N
Mol Weight 552.53 g/mol
Molecular Formula C20H14F6N4O2S3
Exact Mass 552.018308 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fpdyc6hs5ZT
Name 2-[[5-[2-Oxidanylidene-2-[[2-(trifluoromethyl)phenyl]amino]ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 552.018308205 u
Formula C20H14F6N4O2S3
InChI InChI=1S/C20H14F6N4O2S3/c21-19(22,23)11-5-1-3-7-13(11)27-15(31)9-33-17-29-18(35-30-17)34-10-16(32)28-14-8-4-2-6-12(14)20(24,25)26/h1-8H,9-10H2,(H,27,31)(H,28,32)
InChIKey KERLFUIDWLRXEL-UHFFFAOYSA-N
Molecular Weight 552.528 g/mol
SMILES C1=CC=C(C(F)(F)F)C(NC(CSC=2N=C(SN2)SCC(NC2=C(C(F)(F)F)C=CC=C2)=O)=O)=C1