5-[2-[bis(carboxymethyl)amino]ethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[2-[bis(carboxymethyl)amino]ethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[2-[bis(carboxymethyl)amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[2-[bis(carboxymethyl)amino]ethylamino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[2-[bis(carboxymethyl)amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[2-[bis(carboxymethyl)amino]ethylthiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C27H23N3O9S MolecularWeight: 565.55122

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=S)NCCN(CC(=O)O)CC(=O)O)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=S)NCCN(CC(=O)O)CC(=O)O)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

InChI

InChI=1S/C27H23N3O9S/c31-15-2-5-18-21(10-15)39-22-11-16(32)3-6-19(22)25(18)17-4-1-14(9-20(17)26(37)38)29-27(40)28-7-8-30(12-23(33)34)13-24(35)36/h1-6,9-11,31H,7-8,12-13H2,(H,33,34)(H,35,36)(H,37,38)(H2,28,29,40)