[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C22H23NO4S3 MolecularWeight: 461.61732

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=CC=C(C=C2)C3SCCCS3)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=CC=C(C=C2)C3SCCCS3)SC

InChI

InChI=1S/C22H23NO4S3/c1-14(24)23-18-12-17(8-9-20(18)28-2)19(25)13-27-21(26)15-4-6-16(7-5-15)22-29-10-3-11-30-22/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,24)