Vitas-M small molecule compound
N-1,3-benzothiazol-2-yl-N~3~-{3-[(2S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl]-3-[4-(methylsulfanyl)phenyl]propanoyl}-beta-alaninamide
Catalog ID
STL552205
SMILES CSc1ccc(cc1)C(C1=C(O)[C@]2([C@@H](CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCC(=O)Nc1nc2c(s1)cccc2
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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 C36H34ClN3O8S2 MW 736.27 g/mol Purity >90% as per NMR
InChI
InChI=1S/C36H34ClN3O8S2/c1-18-15-23(41)29(33(44)36(18)34(45)30-24(46-2)17-25(47-3)31(37)32(30)48-36)21(19-9-11-20(49-4)12-10-19)16-28(43)38-14-13-27(42)40-35-39-22-7-5-6-8-26(22)50-35/h5-12,17-18,21,44H,13-16H2,1-4H3,(H,38,43)(H,39,40,42)/t18-,21?,36+/m1/InChIKey
OGRKVTHOGGJTRV-GWAAEDKGSA-NSynonyms
~(N)(3(13benzothiazol2ylamino)3oxopropyl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)3(4methylsulfanylphenyl)propanamide
135640480
CSc1ccc(cc1)C(C1=C(O)(C@)2((C@@H)(CC1=O)C)Oc1c(C2=O)c(OC)cc(c1Cl)OC)CC(=O)NCCC(=O)Nc1nc2c(s1)cccc2
InChI=1SC36H34ClN3O8S2c1181523(41)29(33(44)36(18)34(45)3024(462)1725(473)31(37)32(30)4836)21(1991120(494)121019)1628(43)38141327(42)40353922756826(22)5035h51217182144H1316H214H3(H3843)(H394042)t1821?36+m1s1
N(3(benzo(d)thiazol2ylamino)3oxopropyl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)3(4(methylthio)phenyl)propanamide
N13benzothiazol2ylN~3~(3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)3(4(methylsulfanyl)phenyl)propanoyl)betaalaninamide
N13BENZOTHIAZOL2YLN3(3((2S6R)7CHLORO2HYDROXY46DIMETHOXY6METHYL34DIOXO3HSPIRO(1BENZOFURAN21CYCLOHEX(2)EN)3YL)3(4(METHYLSULFANYL)PHENYL)PROPANOYL)BETAALANINAMID
ZINC001547139210
ZINC001547139215
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