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4-{[((2E)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}tetrahydro-2H-1,3-thiazin-6-yl)carbonyl]amino}benzoic acid
SpectraBase Compound ID I4zaK7gQazZ
InChI InChI=1S/C20H16F3N3O4S/c1-26-16(27)10-15(17(28)24-13-7-5-11(6-8-13)18(29)30)31-19(26)25-14-4-2-3-12(9-14)20(21,22)23/h2-9,15H,10H2,1H3,(H,24,28)(H,29,30)/b25-19+
InChIKey AXXTXFPIZCXIHR-NCELDCMTSA-N
Mol Weight 451.42 g/mol
Molecular Formula C20H16F3N3O4S
Exact Mass 451.081362 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID CZAp4ZzvJkc
Name 4-{[((2E)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}tetrahydro-2H-1,3-thiazin-6-yl)carbonyl]amino}benzoic acid
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C20H16F3N3O4S/c1-26-16(27)10-15(17(28)24-13-7-5-11(6-8-13)18(29)30)31-19(26)25-14-4-2-3-12(9-14)20(21,22)23/h2-9,15H,10H2,1H3,(H,24,28)(H,29,30)/b25-19+
InChIKey AXXTXFPIZCXIHR-NCELDCMTSA-N
NMR Offset 15.5012
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_SBI_36227_2386
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: D02474; Labnumber: MPOL-14429; SBI_ID: SBI-002388
Synonyms 4-{[(3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}tetrahydro-2H-1,3-thiazin-6-yl)carbonyl]amino}benzoic acid
Temperature 303 °C