3-[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-3-oxidanylidene-1,4-benzoxazin-8-yl]propanoic acid

Systemtic Name: 3-[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-3-oxidanylidene-1,4-benzoxazin-8-yl]propanoic acid Openeye Name: 3-[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-3-oxo-1,4-benzoxazin-8-yl]propanoic acid CAS Name: 3-[4-[2-(1,1-diphenylethylthio)ethyl]-3-oxo-1,4-benzoxazin-8-yl]propanoic acid IUPAC Name: 3-[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-3-oxo-1,4-benzoxazin-8-yl]propanoic acid Traditional Name: 3-[4-[2-(1,1-diphenylethylthio)ethyl]-3-keto-1,4-benzoxazin-8-yl]propionic acid Formula: C27H27NO4S MolecularWeight: 461.57258

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)(C2=CC=CC=C2)SCCN3C(=O)COC4=C(C=CC=C43)CCC(=O)O

Isomeric SMILES

CC(C1=CC=CC=C1)(C2=CC=CC=C2)SCCN3C(=O)COC4=C(C=CC=C43)CCC(=O)O

InChI

InChI=1S/C27H27NO4S/c1-27(21-10-4-2-5-11-21,22-12-6-3-7-13-22)33-18-17-28-23-14-8-9-20(15-16-25(30)31)26(23)32-19-24(28)29/h2-14H,15-19H2,1H3,(H,30,31)