Vitas-M small molecule compound
(2E)-3-{5-[4-chloro-3-(methoxycarbonyl)phenyl]furan-2-yl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Catalog ID
STL057448
SMILES COC(=O)c1cc(ccc1Cl)c1ccc(o1)/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 C18H14ClN3O5S MW 419.85 g/mol Purity >90% as per NMR
InChI
InChI=1S/C18H14ClN3O5S/c1-9-20-18(22-21-9)28-15(16(23)24)8-11-4-6-14(27-11)10-3-5-13(19)12(7-10)17(25)26-2/h3-8H,1-2H3,(H,23,24)(H,20,21,22)/b15-8+InChIKey
IZYGYUJDQINTKP-OVCLIPMQSA-NSynonyms
573708-02-8(2E)3(5(4chloro3(methoxycarbonyl)phenyl)furan2yl)2((3methyl1H124triazol4ium5yl)sulfanyl)prop2enoate
(E)3(5(4CHLORO3METHOXYCARBONYLPHENYL)FURAN2YL)2((5METHYL1H124TRIAZOL3YL)SULFANYL)PROP2ENOICACID
573708028
CC1=NC(=NN1)SC(=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)OC)C(=O)O
COC(=O)c1cc(ccc1Cl)c1ccc(o1)C=C(C(=O)(O))Sc1(nH)nc((nH+)1)C
InChI=1SC18H14ClN3O5Sc192018(22219)2815(16(23)24)8114614(2711)103513(19)12(710)17(25)262h38H12H3(H2324)(H202122)b158+
MFCD05734634
ZINC000009361083
ZINC9361083
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