[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-(2-oxidanylidenepropylsulfanyl)benzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-(2-oxidanylidenepropylsulfanyl)benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 2-acetonylsulfanylbenzoate CAS Name: 2-(2-oxopropylthio)benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopropylsulfanyl)benzoate Traditional Name: 2-(acetonylthio)benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CSC1=CC=CC=C1C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC(=O)CSC1=CC=CC=C1C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C21H21NO6S/c1-14(23)13-29-19-6-3-2-5-16(19)21(25)28-12-20(24)22-15-7-8-17-18(11-15)27-10-4-9-26-17/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,22,24)