5-[(2-azanyl-3-methylsulfonylsulfanyl-propanoyl)amino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[(2-azanyl-3-methylsulfonylsulfanyl-propanoyl)amino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[(2-amino-3-methylsulfonylsulfanyl-propanoyl)amino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[2-amino-3-(methylsulfonylthio)-1-oxopropyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[(2-amino-3-methylsulfonylsulfanylpropanoyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[2-amino-3-(mesylthio)propanoyl]amino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C24H20N2O8S2 MolecularWeight: 528.5542

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)SCC(C(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)N

Isomeric SMILES

CS(=O)(=O)SCC(C(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)N

InChI

InChI=1S/C24H20N2O8S2/c1-36(32,33)35-11-19(25)23(29)26-12-2-5-15(18(8-12)24(30)31)22-16-6-3-13(27)9-20(16)34-21-10-14(28)4-7-17(21)22/h2-10,19,27H,11,25H2,1H3,(H,26,29)(H,30,31)