Vitas-M small molecule compound
(1S,2S,5R)-2-[3-(3,4-dimethoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
Catalog ID
STK758871
SMILES COc1cc(ccc1OC)c1nn(c(=S)n1c1ccccc1)[C@H]1CC(=O)[C@H]2O[C@@H]1CO2
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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 C22H21N3O5S MW 439.49 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H21N3O5S/c1-27-17-9-8-13(10-18(17)28-2)20-23-25(15-11-16(26)21-29-12-19(15)30-21)22(31)24(20)14-6-4-3-5-7-14/h3-10,15,19,21H,11-12H2,1-2H3/t15-,19+,21+/m0/s1InChIKey
AHEZLTJFXUXOLG-NYSBEXSLSA-NSynonyms
(1S2S5R)2(3(34dimethoxyphenyl)4phenyl5sulfanylidene124triazol1yl)68dioxabicyclo(321)octan4one
(1S2S5R)2(3(34dimethoxyphenyl)4phenyl5thioxo45dihydro1H124triazol1yl)68dioxabicyclo(321)octan4one(nonpreferredname)
COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C4CC(=O)C5OCC4O5)OC
COc1cc(ccc1OC)c1nn(c(=S)n1c1ccccc1)(C@H)1CC(=O)(C@H)2O(C@@H)1CO2
InChI=1SC22H21N3O5Sc127179813(1018(17)282)202325(151116(26)21291219(15)3021)22(31)24(20)146435714h310151921H1112H212H3t1519+21+m0s1
MFCD13372104
ZINC000015188343
ZINC15188343
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