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7-[4-[(2-Chlorobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

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

7-[4-[(2-Chlorobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SpectraBase Compound ID 2tag1BlC79o
InChI InChI=1S/C24H22ClFN4O4S/c1-2-28-13-16(23(33)34)21(31)15-11-18(26)20(12-19(15)28)29-7-9-30(10-8-29)24(35)27-22(32)14-5-3-4-6-17(14)25/h3-6,11-13H,2,7-10H2,1H3,(H,33,34)(H,27,32,35)
InChIKey YZVIRISNWADVOU-UHFFFAOYSA-N
Mol Weight 516.98 g/mol
Molecular Formula C24H22ClFN4O4S
Exact Mass 516.103432 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6e1JFd9LGSY
Name 7-[4-[(2-Chlorobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 516.103432237 u
Formula C24H22ClFN4O4S
InChI InChI=1S/C24H22ClFN4O4S/c1-2-28-13-16(23(33)34)21(31)15-11-18(26)20(12-19(15)28)29-7-9-30(10-8-29)24(35)27-22(32)14-5-3-4-6-17(14)25/h3-6,11-13H,2,7-10H2,1H3,(H,33,34)(H,27,32,35)
InChIKey YZVIRISNWADVOU-UHFFFAOYSA-N
Molecular Weight 516.975 g/mol
SMILES C=1(C(C=2C=C(F)C(=CC2N(C1)CC)N1CCN(C(NC(C2=C(Cl)C=CC=C2)=O)=S)CC1)=O)C(=O)O