4-[2-[3-oxidanylidene-3-(propylamino)propyl]sulfanylethanoylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 4-[2-[3-oxidanylidene-3-(propylamino)propyl]sulfanylethanoylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-4-[[1-oxo-2-[[3-oxo-3-(propylamino)propyl]thio]ethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-4-[[2-[[3-keto-3-(propylamino)propyl]thio]acetyl]amino]benzoic acid Formula: C28H26N2O7S MolecularWeight: 534.58024

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)CCSCC(=O)NC1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

Isomeric SMILES

CCCNC(=O)CCSCC(=O)NC1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

InChI

InChI=1S/C28H26N2O7S/c1-2-10-29-25(33)9-11-38-15-26(34)30-16-3-6-19(28(35)36)22(12-16)27-20-7-4-17(31)13-23(20)37-24-14-18(32)5-8-21(24)27/h3-8,12-14,31H,2,9-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36)