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

Systemtic Name: 5-(2-acetamidoethylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-(2-acetamidoethylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(2-acetamidoethylamino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-(2-acetamidoethylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-(2-acetamidoethylthiocarbamoylamino)-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C25H21N3O6S MolecularWeight: 491.51574

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CC(=O)NCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C25H21N3O6S/c1-13(29)26-8-9-27-25(35)28-14-2-5-17(20(10-14)24(32)33)23-18-6-3-15(30)11-21(18)34-22-12-16(31)4-7-19(22)23/h2-7,10-12,30H,8-9H2,1H3,(H,26,29)(H,32,33)(H2,27,28,35)