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4-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate

View entire compound with spectra: 2 NMR

4-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate
SpectraBase Compound ID KxW39jbd5HH
InChI InChI=1S/C20H15ClN2O5S/c1-2-27-16-10-11(9-14-17(24)22-20(29)23-18(14)25)3-8-15(16)28-19(26)12-4-6-13(21)7-5-12/h3-10H,2H2,1H3,(H2,22,23,24,25,29)
InChIKey SHEUQOSHZYTUPV-UHFFFAOYSA-N
Mol Weight 430.86 g/mol
Molecular Formula C20H15ClN2O5S
Exact Mass 430.03902 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7yhbEcB2lUV
Name 4-[(4,6-Dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-ethoxyphenyl 4-chlorobenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.039020460 u
Formula C20H15ClN2O5S
InChI InChI=1S/C20H15ClN2O5S/c1-2-27-16-10-11(9-14-17(24)22-20(29)23-18(14)25)3-8-15(16)28-19(26)12-4-6-13(21)7-5-12/h3-10H,2H2,1H3,(H2,22,23,24,25,29)
InChIKey SHEUQOSHZYTUPV-UHFFFAOYSA-N
Molecular Weight 430.862 g/mol
SMILES N1C(NC(C(C1=O)=CC=1C=C(OCC)C(OC(C2=CC=C(C=C2)Cl)=O)=CC1)=O)=S