7-bromanyl-3-oxidanylidene-4-[2-(phenylmethylsulfanyl)ethyl]-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

Systemtic Name: 7-bromanyl-3-oxidanylidene-4-[2-(phenylmethylsulfanyl)ethyl]-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid Openeye Name: 4-(2-benzylsulfanylethyl)-7-bromo-2-isopropyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid CAS Name: 7-bromo-3-oxo-4-[2-(phenylmethylthio)ethyl]-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid IUPAC Name: 4-(2-benzylsulfanylethyl)-7-bromo-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid Traditional Name: 4-[2-(benzylthio)ethyl]-7-bromo-2-isopropyl-3-keto-5H-1,4-benzoxazepine-5-carboxylic acid Formula: C22H24BrNO4S MolecularWeight: 478.39926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)N(C(C2=C(O1)C=CC(=C2)Br)C(=O)O)CCSCC3=CC=CC=C3

Isomeric SMILES

CC(C)C1C(=O)N(C(C2=C(O1)C=CC(=C2)Br)C(=O)O)CCSCC3=CC=CC=C3

InChI

InChI=1S/C22H24BrNO4S/c1-14(2)20-21(25)24(10-11-29-13-15-6-4-3-5-7-15)19(22(26)27)17-12-16(23)8-9-18(17)28-20/h3-9,12,14,19-20H,10-11,13H2,1-2H3,(H,26,27)