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2-(ORTHO-CYANOBENZYL)-4-(ORTHO-CHLOROBENZYL)-7-METHYL-1,1,3-TRIOXO-2H,4H-PYRAZOLO-[4,5-E]-[1,2,4]-THIADIAZINE
SpectraBase Compound ID BE2l6u0PT2d
InChI InChI=1S/C20H16ClN5O3S/c1-24-19-18(11-23-24)25(12-16-8-4-5-9-17(16)21)20(27)26(30(19,28)29)13-15-7-3-2-6-14(15)10-22/h2-9,11H,12-13H2,1H3
InChIKey XFJPMZXUFFBACP-UHFFFAOYSA-N
Mol Weight 441.89 g/mol
Molecular Formula C20H16ClN5O3S
Exact Mass 441.066238 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3j4Nm7NqjRc
Name 2-(ORTHO-CYANOBENZYL)-4-(ORTHO-CHLOROBENZYL)-7-METHYL-1,1,3-TRIOXO-2H,4H-PYRAZOLO-[4,5-E]-[1,2,4]-THIADIAZINE
Compound Number 3D
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C20H16ClN5O3S
InChI InChI=1S/C20H16ClN5O3S/c1-24-19-18(11-23-24)25(12-16-8-4-5-9-17(16)21)20(27)26(30(19,28)29)13-15-7-3-2-6-14(15)10-22/h2-9,11H,12-13H2,1H3
InChIKey XFJPMZXUFFBACP-UHFFFAOYSA-N
Literature Reference Author P.ZHAN,R.YAN,X.LIU,C.PANNECOUQUE,M.WITVROUW,E.DECLERCQ,M.T.M OLINA,S.VEGA
Literature Reference Citation DRUG.DISC.THER.,5,279(2011)
Molecular Weight 441.892 g/mol
Source File Reference UWLU75326