Vitas-M small molecule compound
2-chloro-5-{(4E)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
Catalog ID
STK675111
SMILES COc1cc(/C=C/2\C(=NN(C2=O)c2ccc(c(c2)C(=O)O)Cl)C)cc2c1oc(=O)s2
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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 C20H13ClN2O6S MW 444.85 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H13ClN2O6S/c1-9-12(5-10-6-15(28-2)17-16(7-10)30-20(27)29-17)18(24)23(22-9)11-3-4-14(21)13(8-11)19(25)26/h3-8H,1-2H3,(H,25,26)/b12-5+InChIKey
CWDOAYXEHRQADW-LFYBBSHMSA-NSynonyms
2chloro5((4E)4((7methoxy2oxo13benzoxathiol5yl)methylidene)3methyl5oxo45dihydro1Hpyrazol1yl)benzoicacid
2CHLORO5((4E)4((7METHOXY2OXO13BENZOXATHIOL5YL)METHYLIDENE)3METHYL5OXOPYRAZOL1YL)BENZOICACID
CC1=NN(C(=O)C1=CC2=CC(=C3C(=C2)SC(=O)O3)OC)C4=CC(=C(C=C4)Cl)C(=O)O
COc1cc(C=C2C(=NN(C2=O)c2ccc(c(c2)C(=O)O)Cl)C)cc2c1oc(=O)s2
InChI=1SC20H13ClN2O6Sc1912(510615(282)1716(710)3020(27)2917)18(24)23(229)113414(21)13(811)19(25)26h38H12H3(H2526)b125+
MFCD01572649
ZINC000100075225
ZINC100075225
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