[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate

Systemtic Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl] 2-(4-bromanyl-2,5-dimethyl-phenyl)sulfanylethanoate Openeye Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-methyl-2-oxo-ethyl] 2-(4-bromo-2,5-dimethyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-2,5-dimethylphenyl)thio]acetic acid [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2,5-dimethyl-phenyl)thio]acetic acid [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H22BrNO5S MolecularWeight: 480.37208

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Br)C)SCC(=O)OC(C)C(=O)NC2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CC1=CC(=C(C=C1Br)C)SCC(=O)OC(C)C(=O)NC2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C21H22BrNO5S/c1-12-9-19(13(2)8-16(12)22)29-11-20(24)28-14(3)21(25)23-15-4-5-17-18(10-15)27-7-6-26-17/h4-5,8-10,14H,6-7,11H2,1-3H3,(H,23,25)