FC9
Summary
| Name: | 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid |
| Formula: | C30 H22 N6 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 642.662 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[[1-(4-sulfamoylphenyl)-1,2,3-triazol-4-yl]methylcarbamothioylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)n2nnc(c2)CNC(=S)Nc6ccc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)c6 |
| InChI | InChI | 1.03 | InChI=1S/C30H22N6O7S2/c31-45(41,42)21-6-2-18(3-7-21)36-15-17(34-35-36)14-32-30(44)33-16-1-8-22(25(11-16)29(39)40)28-23-9-4-19(37)12-26(23)43-27-13-20(38)5-10-24(27)28/h1-13,15,37H,14H2,(H,39,40)(H2,31,41,42)(H2,32,33,44) |
| InChIKey | InChI | 1.03 | YKWZALQMWYUDGJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N |
