Vitas-M small molecule compound
4-({(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-3-ium-2-yl]-2-cyanoethenyl}amino)-2-carboxyphenolate
Catalog ID
STL052441
SMILES N#C/C(=C\Nc1ccc(c(c1)C(=O)O)[O-])/c1scc([nH+]1)c1ccc2c(c1)OCO2
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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 C20H13N3O5S MW 407.41 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H13N3O5S/c21-7-12(8-22-13-2-3-16(24)14(6-13)20(25)26)19-23-15(9-29-19)11-1-4-17-18(5-11)28-10-27-17/h1-6,8-9,22,24H,10H2,(H,25,26)/b12-8+InChIKey
REHOSUHBJGNGHR-XYOKQWHBSA-NSynonyms
378204-71-8378204718
4(((E)2(4(13benzodioxol5yl)13thiazol3ium2yl)2cyanoethenyl)amino)2carboxyphenolate
C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)C(=CNC4=CC(=C(C=C4)O)C(=O)O)C#N
InChI=1SC20H13N3O5Sc21712(822132316(24)14(613)20(25)26)192315(92919)11141718(511)28102717h16892224H10H2(H2526)b128+
N#CC(=CNc1ccc(c(c1)C(=O)O)(O))c1scc((nH+)1)c1ccc2c(c1)OCO2
ZINC1882634
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