5-(4-oxidanylidenebutylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-(4-oxidanylidenebutylcarbamothioylamino)-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[(4-oxobutylamino)-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-5-(4-ketobutylthiocarbamoylamino)benzoic acid Formula: C25H20N2O6S MolecularWeight: 476.5011

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H20N2O6S/c28-10-2-1-9-26-25(34)27-14-3-6-17(20(11-14)24(31)32)23-18-7-4-15(29)12-21(18)33-22-13-16(30)5-8-19(22)23/h3-8,10-13,29H,1-2,9H2,(H,31,32)(H2,26,27,34)