CI8
Summary
| Name: | 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid |
| Formula: | C29 H36 F2 N3 O7 S |
| Formal charge: | 1 |
| Formula weight: | 608.674 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[2-[[[5,6-bis(fluoranyl)-2-(2-hydroxy-2-oxoethyl)-1,3-dihydroinden-2-yl]carbonylamino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-bis(2-hydroxyethyl)-methyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H35F2N3O7S/c1-34(5-7-35,6-8-36)4-3-9-41-24-12-22-25(13-23(24)40-2)42-26(33-22)17-32-28(39)29(16-27(37)38)14-18-10-20(30)21(31)11-19(18)15-29/h10-13,35-36H,3-9,14-17H2,1-2H3,(H-,32,37,38,39)/p+1 |
| InChIKey | InChI | 1.06 | UAQCWVYDVQJIJQ-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO |
| SMILES | CACTVS | 3.385 | COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N+](CCCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(cc4C3)F)F)CC(=O)O)(CCO)CCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[N+](CCCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(cc4C3)F)F)CC(=O)O)(CCO)CCO |
