[2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate CAS Name: (E)-3-[4-(methylthio)phenyl]-2-propenoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate Traditional Name: (E)-3-[4-(methylthio)phenyl]acrylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H27NO3S MolecularWeight: 385.51968

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C=CC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CSC1=CC=C(C=C1)/C=C/C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H27NO3S/c1-27-19-5-2-15(3-6-19)4-7-21(25)26-14-20(24)23-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-7,16-18H,8-14H2,1H3,(H,23,24)/b7-4+