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3-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}benzoic acid

View entire compound with spectra: 2 NMR

3-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}benzoic acid
SpectraBase Compound ID 6XwtcHFMtLE
InChI InChI=1S/C24H16ClN3O3S/c25-16-10-8-14(9-11-16)21-13-19(18-6-1-2-7-20(18)27-21)22(29)28-24(32)26-17-5-3-4-15(12-17)23(30)31/h1-13H,(H,30,31)(H2,26,28,29,32)
InChIKey MLHOAQFSUKUJPY-UHFFFAOYSA-N
Mol Weight 461.92 g/mol
Molecular Formula C24H16ClN3O3S
Exact Mass 461.06009 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4GzB2fZjJKh
Name 3-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}benzoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.060090258 u
Formula C24H16ClN3O3S
InChI InChI=1S/C24H16ClN3O3S/c25-16-10-8-14(9-11-16)21-13-19(18-6-1-2-7-20(18)27-21)22(29)28-24(32)26-17-5-3-4-15(12-17)23(30)31/h1-13H,(H,30,31)(H2,26,28,29,32)
InChIKey MLHOAQFSUKUJPY-UHFFFAOYSA-N
Molecular Weight 461.923 g/mol
SMILES N(C(C=1C=C(C=2C=CC(=CC2)Cl)N=C2C1C=CC=C2)=O)C(NC=1C=C(C(=O)O)C=CC1)=S