[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)ethanoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)ethanoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate CAS Name: 2-(1,3-benzothiazol-2-ylthio)acetic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate Traditional Name: 2-(1,3-benzothiazol-2-ylthio)acetic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C22H25NO3S2 MolecularWeight: 415.5688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)CSC4=NC5=CC=CC=C5S4

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)CSC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C22H25NO3S2/c1-13(20(25)22-9-14-6-15(10-22)8-16(7-14)11-22)26-19(24)12-27-21-23-17-4-2-3-5-18(17)28-21/h2-5,13-16H,6-12H2,1H3