Vitas-M small molecule compound
3-(1,3-benzothiazol-2-yl)-2-(ethoxycarbonyl)-6-ethyl-8-[(2-methylpiperidinium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
Catalog ID
STK566692
SMILES CCOC(=O)c1oc2c(C[NH+]3CCCCC3C)c([O-])c(cc2c(=O)c1c1nc2c(s1)cccc2)CC
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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 C28H30N2O5S MW 506.62 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H30N2O5S/c1-4-17-14-18-24(32)22(27-29-20-11-6-7-12-21(20)36-27)26(28(33)34-5-2)35-25(18)19(23(17)31)15-30-13-9-8-10-16(30)3/h6-7,11-12,14,16,31H,4-5,8-10,13,15H2,1-3H3InChIKey
KWSGHFAHHLFGSK-UHFFFAOYSA-NSynonyms
384375-46-63(13benzothiazol2yl)2(ethoxycarbonyl)6ethyl8((2methylpiperidinium1yl)methyl)4oxo4Hchromen7olate
CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C(NH+)5CCCCC5C)(O)
CCOC(=O)c1oc2c(C(NH+)3CCCCC3C)c((O))c(cc2c(=O)c1c1nc2c(s1)cccc2)CC
InChI=1SC28H30N2O5Sc1417141824(32)22(27292011671221(20)3627)26(28(33)3452)3525(18)19(23(17)31)153013981016(30)3h671112141631H458101315H213H3
MFCD03285011
ZINC000001811478
ZINC000001811480
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