TFL
Summary
| Name: | 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM |
| Formula: | C16 H17 N2 O S |
| Formal charge: | 1 |
| Formula weight: | 285.384 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 2-(4-dimethylaminophenyl)-3-methyl-1,3-benzothiazol-3-ium-6-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C |
| SMILES | CACTVS | 3.341 | CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1 |
| InChIKey | InChI | 1.03 | NOVJJPLRUMZSDK-UHFFFAOYSA-O |
