5-[3-(2-azanyloxyethanoylamino)propylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[3-(2-azanyloxyethanoylamino)propylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[3-[(2-aminooxyacetyl)amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[[3-[(2-aminooxy-1-oxoethyl)amino]propylamino]-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[3-[(2-aminooxyacetyl)amino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[3-[(2-aminooxyacetyl)amino]propylthiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C26H24N4O7S MolecularWeight: 536.55636

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H24N4O7S/c27-36-13-23(33)28-8-1-9-29-26(38)30-14-2-5-17(20(10-14)25(34)35)24-18-6-3-15(31)11-21(18)37-22-12-16(32)4-7-19(22)24/h2-7,10-12,31H,1,8-9,13,27H2,(H,28,33)(H,34,35)(H2,29,30,38)