5-(2-benzamidoethylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-(2-benzamidoethylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-(2-benzamidoethylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(2-benzamidoethylamino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-(2-benzamidoethylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-(2-benzamidoethylthiocarbamoylamino)-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C30H23N3O6S MolecularWeight: 553.58512

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H23N3O6S/c34-19-7-10-22-25(15-19)39-26-16-20(35)8-11-23(26)27(22)21-9-6-18(14-24(21)29(37)38)33-30(40)32-13-12-31-28(36)17-4-2-1-3-5-17/h1-11,14-16,34H,12-13H2,(H,31,36)(H,37,38)(H2,32,33,40)