Vitas-M small molecule compound
(2Z)-3-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Catalog ID
STL041079
SMILES CCOc1cc(ccc1OCc1ccccc1)/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 C21H21N3O4S MW 411.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H21N3O4S/c1-3-27-18-11-16(9-10-17(18)28-13-15-7-5-4-6-8-15)12-19(20(25)26)29-21-22-14(2)23-24-21/h4-12H,3,13H2,1-2H3,(H,25,26)(H,22,23,24)/b19-12-InChIKey
MMMPPIQTOZIUHI-UNOMPAQXSA-NSynonyms
573947-82-7(2Z)3(4(benzyloxy)3ethoxyphenyl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(Z)3(3ETHOXY4PHENYLMETHOXYPHENYL)2((5METHYL1H124TRIAZOL3YL)SULFANYL)PROP2ENOICACID
573947827
CCOC1=C(C=CC(=C1)C=C(C(=O)O)SC2=NNC(=N2)C)OCC3=CC=CC=C3
CCOc1cc(ccc1OCc1ccccc1)C=C(C(=O)(O))Sc1(nH)nc((nH+)1)C
InChI=1SC21H21N3O4Sc1327181116(91017(18)2813157546815)1219(20(25)26)29212214(2)232421h412H313H212H3(H2526)(H222324)b1912
MFCD05726475
ZINC000005644915
ZINC5644915
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