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

Systemtic Name: 5-(5-azanylpentylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-(5-aminopentylcarbamothioylamino)-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[(5-aminopentylamino)-sulfanylidenemethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-(5-aminopentylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-(5-aminopentylthiocarbamoylamino)-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C26H25N3O5S MolecularWeight: 491.5588

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H25N3O5S/c27-10-2-1-3-11-28-26(35)29-15-4-7-18(21(12-15)25(32)33)24-19-8-5-16(30)13-22(19)34-23-14-17(31)6-9-20(23)24/h4-9,12-14,30H,1-3,10-11,27H2,(H,32,33)(H2,28,29,35)