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2-(PARA-ETHYLBENZYL)-4-(ORTHO-CHLOROBENZYL)-7-METHYL-1,1,3-TRIOXO-2H,4H-PYRAZOLO-[4,5-E]-[1,2,4]-THIADIAZINE

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2-(PARA-ETHYLBENZYL)-4-(ORTHO-CHLOROBENZYL)-7-METHYL-1,1,3-TRIOXO-2H,4H-PYRAZOLO-[4,5-E]-[1,2,4]-THIADIAZINE
SpectraBase Compound ID KhDM1GHibXj
InChI InChI=1S/C21H21ClN4O3S/c1-3-15-8-10-16(11-9-15)13-26-21(27)25(14-17-6-4-5-7-18(17)22)19-12-23-24(2)20(19)30(26,28)29/h4-12H,3,13-14H2,1-2H3
InChIKey IPUYZYGJGYWTRJ-UHFFFAOYSA-N
Mol Weight 444.94 g/mol
Molecular Formula C21H21ClN4O3S
Exact Mass 444.102289 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JPkb22l3whk
Name 2-(PARA-ETHYLBENZYL)-4-(ORTHO-CHLOROBENZYL)-7-METHYL-1,1,3-TRIOXO-2H,4H-PYRAZOLO-[4,5-E]-[1,2,4]-THIADIAZINE
Compound Number 3G
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H21ClN4O3S
InChI InChI=1S/C21H21ClN4O3S/c1-3-15-8-10-16(11-9-15)13-26-21(27)25(14-17-6-4-5-7-18(17)22)19-12-23-24(2)20(19)30(26,28)29/h4-12H,3,13-14H2,1-2H3
InChIKey IPUYZYGJGYWTRJ-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 444.936 g/mol
Source File Reference UWLU75329