5-[[3-(dihydroxyboranyl)phenyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[[3-(dihydroxyboranyl)phenyl]carbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[(3-boronophenyl)carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(3-boronoanilino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[(3-boronophenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[(3-boronophenyl)thiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C27H19BN2O7S MolecularWeight: 526.32496

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC(=CC=C1)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)(O)O

Isomeric SMILES

B(C1=CC(=CC=C1)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)(O)O

InChI

InChI=1S/C27H19BN2O7S/c31-17-5-8-20-23(12-17)37-24-13-18(32)6-9-21(24)25(20)19-7-4-16(11-22(19)26(33)34)30-27(38)29-15-3-1-2-14(10-15)28(35)36/h1-13,31,35-36H,(H,33,34)(H2,29,30,38)