Debug Info

object
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_id
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K43u5PVCzHB
spectrumID
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K43u5PVCzHB
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CNHS5X:13913:1
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13C NMR
analyticalTechniqueLongName
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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3-thiazolidineacetamide, 4-oxo-N-(3-pyridinyl)-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]-, (5Z)-
SpectraBase Compound ID BXicSyRNCYS
InChI InChI=1S/C20H19N3O5S2/c1-26-14-7-12(8-15(27-2)18(14)28-3)9-16-19(25)23(20(29)30-16)11-17(24)22-13-5-4-6-21-10-13/h4-10H,11H2,1-3H3,(H,22,24)/b16-9-
InChIKey HSCAHGZMFCAKOO-SXGWCWSVSA-N
Mol Weight 445.51 g/mol
Molecular Formula C20H19N3O5S2
Exact Mass 445.076613 g/mol
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID K43u5PVCzHB
Name 3-Thiazolidineacetamide, 4-oxo-N-(3-pyridinyl)-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene]-, (5Z)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 445.076613067 u
Formula C20H19N3O5S2
InChI InChI=1S/C20H19N3O5S2/c1-26-14-7-12(8-15(27-2)18(14)28-3)9-16-19(25)23(20(29)30-16)11-17(24)22-13-5-4-6-21-10-13/h4-10H,11H2,1-3H3,(H,22,24)/b16-9-
InChIKey HSCAHGZMFCAKOO-SXGWCWSVSA-N
Molecular Weight 445.508 g/mol
SMILES N(C(CN1C(S\C(C1=O)=C\C1=CC(OC)=C(C(=C1)OC)OC)=S)=O)C1=CN=CC=C1
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