Vitas-M small molecule compound
methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
Catalog ID
STL050471
SMILES COC(=O)c1ccc(cc1)C1/C(=C(/c2ccc3c(c2)OCCO3)\O)/C(=O)C(=O)N1c1sc2c(n1)ccc(c2)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 C29H22N2O7S MW 542.57 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H22N2O7S/c1-15-3-9-19-22(13-15)39-29(30-19)31-24(16-4-6-17(7-5-16)28(35)36-2)23(26(33)27(31)34)25(32)18-8-10-20-21(14-18)38-12-11-37-20/h3-10,13-14,24,32H,11-12H2,1-2H3/b25-23+InChIKey
XYNGHYOMMARCMW-WJTDDFOZSA-NSynonyms
585555-01-7585555017
CC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C4=CC5=C(C=C4)OCCO5)O)C(=O)C3=O)C6=CC=C(C=C6)C(=O)OC
COC(=O)c1ccc(cc1)C1C(=C(c2ccc3c(c2)OCCO3)O)C(=O)C(=O)N1c1sc2c(n1)ccc(c2)C
InChI=1SC29H22N2O7Sc115391922(1315)3929(3019)3124(164617(7516)28(35)362)23(26(33)27(31)34)25(32)188102021(1418)3812113720h31013142432H1112H212H3b2523+
methyl4((3E)3(23dihydro14benzodioxin6yl(hydroxy)methylidene)1(6methyl13benzothiazol2yl)45dioxopyrrolidin2yl)benzoate
MFCD05731716
ZINC000102887611
ZINC000102887616
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