Vitas-M small molecule compound
3-(1,3-benzothiazol-2-yl)-2-(ethoxycarbonyl)-6-ethyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
Catalog ID
STK561760
SMILES CCOC(=O)c1oc2c(C[NH+]3CCN(CC3)C)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 C27H29N3O5S MW 507.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H29N3O5S/c1-4-16-14-17-23(32)21(26-28-19-8-6-7-9-20(19)36-26)25(27(33)34-5-2)35-24(17)18(22(16)31)15-30-12-10-29(3)11-13-30/h6-9,14,31H,4-5,10-13,15H2,1-3H3InChIKey
DHBTXDFKTCGMAA-UHFFFAOYSA-NSynonyms
385392-52-93(13benzothiazol2yl)2(ethoxycarbonyl)6ethyl8((4methylpiperazin1ium1yl)methyl)4oxo4Hchromen7olate
CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C(NH+)5CCN(CC5)C)(O)
CCOC(=O)c1oc2c(C(NH+)3CCN(CC3)C)c((O))c(cc2c(=O)c1c1nc2c(s1)cccc2)CC
InChI=1SC27H29N3O5Sc1416141723(32)21(262819867920(19)3626)25(27(33)3452)3524(17)18(22(16)31)1530121029(3)111330h691431H45101315H213H3
MFCD03285789
ZINC000020057838
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