Vitas-M small molecule compound
(2Z)-3-[4-(benzyloxy)-2-bromo-5-methoxyphenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Catalog ID
STL052210
SMILES COc1cc(/C=C(/C(=O)[O-])\Sc2[nH]nc([nH+]2)C)c(cc1OCc1ccccc1)Br
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C20H18BrN3O4S MW 476.35 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H18BrN3O4S/c1-12-22-20(24-23-12)29-18(19(25)26)9-14-8-16(27-2)17(10-15(14)21)28-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,25,26)(H,22,23,24)/b18-9-InChIKey
WXFBSDFKWIQBKU-NVMNQCDNSA-NSynonyms
586996-01-2(2Z)3(4(benzyloxy)2bromo5methoxyphenyl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(Z)3(2BROMO5METHOXY4PHENYLMETHOXYPHENYL)2((5METHYL1H124TRIAZOL3YL)SULFANYL)PROP2ENOICACID
586996012
CC1=NC(=NN1)SC(=CC2=CC(=C(C=C2Br)OCC3=CC=CC=C3)OC)C(=O)O
COc1cc(C=C(C(=O)(O))Sc2(nH)nc((nH+)2)C)c(cc1OCc1ccccc1)Br
InChI=1SC20H18BrN3O4Sc1122220(242312)2918(19(25)26)914816(272)17(1015(14)21)2811136435713h310H11H212H3(H2526)(H222324)b189
MFCD05726299
ZINC000009191509
ZINC9191509
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