Vitas-M small molecule compound
(2Z)-3-{4-[(4-bromobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Catalog ID
STK569893
SMILES COc1cc(ccc1OCc1ccc(cc1)Br)/C=C(/C(=O)[O-])\Sc1[nH]nc([nH+]1)C
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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)10-14-5-8-16(17(9-14)27-2)28-11-13-3-6-15(21)7-4-13/h3-10H,11H2,1-2H3,(H,25,26)(H,22,23,24)/b18-10-InChIKey
HQYYWZPQHHJHMG-ZDLGFXPLSA-NSynonyms
760194-34-1(2Z)3(4((4bromobenzyl)oxy)3methoxyphenyl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(Z)3(4((4BROMOPHENYL)METHOXY)3METHOXYPHENYL)2((5METHYL1H124TRIAZOL3YL)SULFANYL)PROP2ENOICACID
760194341
CC1=NC(=NN1)SC(=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)Br)OC)C(=O)O
COc1cc(ccc1OCc1ccc(cc1)Br)C=C(C(=O)(O))Sc1(nH)nc((nH+)1)C
InChI=1SC20H18BrN3O4Sc1122220(242312)2918(19(25)26)10145816(17(914)272)2811133615(21)7413h310H11H212H3(H2526)(H222324)b1810
MFCD05735410
ZINC000009456189
ZINC9456189
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