Vitas-M small molecule compound
(2Z)-3-{3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Catalog ID
STL056943
SMILES CCOc1cc(ccc1OCc1ccc(cc1)F)/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 C21H20FN3O4S MW 429.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H20FN3O4S/c1-3-28-18-10-15(11-19(20(26)27)30-21-23-13(2)24-25-21)6-9-17(18)29-12-14-4-7-16(22)8-5-14/h4-11H,3,12H2,1-2H3,(H,26,27)(H,23,24,25)/b19-11-InChIKey
ILPVMVPQVSSWPV-ODLFYWEKSA-NSynonyms
843621-09-0(2Z)3(3ethoxy4((4fluorobenzyl)oxy)phenyl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(Z)3(3ETHOXY4((4FLUOROPHENYL)METHOXY)PHENYL)2((5METHYL1H124TRIAZOL3YL)SULFANYL)PROP2ENOICACID
CCOC1=C(C=CC(=C1)C=C(C(=O)O)SC2=NNC(=N2)C)OCC3=CC=C(C=C3)F
CCOc1cc(ccc1OCc1ccc(cc1)F)C=C(C(=O)(O))Sc1(nH)nc((nH+)1)C
InChI=1SC21H20FN3O4Sc1328181015(1119(20(26)27)30212313(2)242521)6917(18)2912144716(22)8514h411H312H212H3(H2627)(H232425)b1911
MFCD05733541
ZINC9359209
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