Vitas-M small molecule compound
3-(1,3-benzothiazol-2-yl)-2-(ethoxycarbonyl)-6-ethyl-8-[(3-methylpiperidinium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
Catalog ID
STK559831
SMILES CCOC(=O)c1oc2c(C[NH+]3CCCC(C3)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 C28H30N2O5S MW 506.62 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H30N2O5S/c1-4-17-13-18-24(32)22(27-29-20-10-6-7-11-21(20)36-27)26(28(33)34-5-2)35-25(18)19(23(17)31)15-30-12-8-9-16(3)14-30/h6-7,10-11,13,16,31H,4-5,8-9,12,14-15H2,1-3H3InChIKey
QWSMCSSCNFKCRH-UHFFFAOYSA-NSynonyms
385395-26-63(13benzothiazol2yl)2(ethoxycarbonyl)6ethyl8((3methylpiperidinium1yl)methyl)4oxo4Hchromen7olate
CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)CN5CCCC(C5)C)O
CCOC(=O)c1oc2c(C(NH+)3CCCC(C3)C)c((O))c(cc2c(=O)c1c1nc2c(s1)cccc2)CC
InChI=1SC28H30N2O5Sc1417131824(32)22(27292010671121(20)3627)26(28(33)3452)3525(18)19(23(17)31)1530128916(3)1430h671011131631H4589121415H213H3
MFCD03285943
ZINC000001816793
ZINC000001816795
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