2-(3,6-diacetyloxyxanthen-10-ium-9-yl)-5-[[2-oxidanylidene-2-(phenylmethylsulfanyl)ethyl]carbamoyl]benzoate

Systemtic Name: 2-(3,6-diacetyloxyxanthen-10-ium-9-yl)-5-[[2-oxidanylidene-2-(phenylmethylsulfanyl)ethyl]carbamoyl]benzoate Openeye Name: 5-[(2-benzylsulfanyl-2-oxo-ethyl)carbamoyl]-2-(3,6-diacetoxyxanthen-10-ium-9-yl)benzoate CAS Name: 2-(3,6-diacetyloxy-9-xanthen-10-iumyl)-5-[oxo-[[2-oxo-2-(phenylmethylthio)ethyl]amino]methyl]benzoate IUPAC Name: 5-[(2-benzylsulfanyl-2-oxoethyl)carbamoyl]-2-(3,6-diacetyloxyxanthen-10-ium-9-yl)benzoate Traditional Name: 5-[[2-(benzylthio)-2-keto-ethyl]carbamoyl]-2-(3,6-diacetoxyxanthen-10-ium-9-yl)benzoate Formula: C34H25NO9S MolecularWeight: 623.6286

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC2=C(C=C1)C(=C3C=CC(=CC3=[O+]2)OC(=O)C)C4=C(C=C(C=C4)C(=O)NCC(=O)SCC5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

CC(=O)OC1=CC2=C(C=C1)C(=C3C=CC(=CC3=[O+]2)OC(=O)C)C4=C(C=C(C=C4)C(=O)NCC(=O)SCC5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C34H25NO9S/c1-19(36)42-23-9-12-26-29(15-23)44-30-16-24(43-20(2)37)10-13-27(30)32(26)25-11-8-22(14-28(25)34(40)41)33(39)35-17-31(38)45-18-21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3,(H-,35,39,40,41)