5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]carbothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]carbothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[(4-tert-butoxycarbonylpiperazine-1-carbothioyl)amino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[4-[(2-methylpropan-2-yl)oxy-oxomethyl]-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbothioyl]amino]benzoic acid Traditional Name: 5-[(4-tert-butoxycarbonylpiperazine-1-carbothioyl)amino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C30H29N3O7S MolecularWeight: 575.63216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O

InChI

InChI=1S/C30H29N3O7S/c1-30(2,3)40-29(38)33-12-10-32(11-13-33)28(41)31-17-4-7-20(23(14-17)27(36)37)26-21-8-5-18(34)15-24(21)39-25-16-19(35)6-9-22(25)26/h4-9,14-16,34H,10-13H2,1-3H3,(H,31,41)(H,36,37)