FL1
Summary
| Name: | 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID |
| Synonyms: | (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN |
| Formula: | C29 H23 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 589.639 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-(3-hydroxy-6-oxo-xanthen-9-yl)-5-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N)c1ccc(cc1)CCNC(=S)Nc5ccc(C=2c4c(OC=3C=2C=CC(=O)C=3)cc(O)cc4)c(C(=O)O)c5 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1 |
| SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C29H23N3O7S2/c30-41(37,38)20-6-1-16(2-7-20)11-12-31-29(40)32-17-3-8-21(24(13-17)28(35)36)27-22-9-4-18(33)14-25(22)39-26-15-19(34)5-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,40) |
| InChIKey | InChI | 1.03 | ZXJGFVGTIKDQMI-UHFFFAOYSA-N |
