Vitas-M small molecule compound
(2Z)-3-{3-bromo-4-[(2-fluorobenzyl)oxy]-5-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Catalog ID
STL050543
SMILES COc1cc(/C=C(/C(=O)[O-])\Sc2[nH]nc([nH+]2)C)cc(c1OCc1ccccc1F)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 C20H17BrFN3O4S MW 494.34 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H17BrFN3O4S/c1-11-23-20(25-24-11)30-17(19(26)27)9-12-7-14(21)18(16(8-12)28-2)29-10-13-5-3-4-6-15(13)22/h3-9H,10H2,1-2H3,(H,26,27)(H,23,24,25)/b17-9-InChIKey
CBZMNZHZBFCOFT-MFOYZWKCSA-NSynonyms
760962-26-3(2Z)3(3bromo4((2fluorobenzyl)oxy)5methoxyphenyl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(Z)3(3BROMO4((2FLUOROPHENYL)METHOXY)5METHOXYPHENYL)2((5METHYL1H124TRIAZOL3YL)SULFANYL)PROP2ENOICACID
CC1=NC(=NN1)SC(=CC2=CC(=C(C(=C2)Br)OCC3=CC=CC=C3F)OC)C(=O)O
COc1cc(C=C(C(=O)(O))Sc2(nH)nc((nH+)2)C)cc(c1OCc1ccccc1F)Br
InChI=1SC20H17BrFN3O4Sc1112320(252411)3017(19(26)27)912714(21)18(16(812)282)291013534615(13)22h39H10H212H3(H2627)(H232425)b179
MFCD05731683
ZINC9350807
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