A1AIK
Summary
| Name: | dotinurad |
| Synonyms: | 3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione |
| Formula: | C14 H9 Cl2 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 358.197 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione |
| OpenEye OEToolkits | 2.0.7 | [3,5-bis(chloranyl)-4-oxidanyl-phenyl]-[1,1-bis(oxidanylidene)-2~{H}-1,3-benzothiazol-3-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1O)C(=O)N1CS(=O)(=O)c2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2 |
| InChIKey | InChI | 1.06 | VOFLAIHEELWYGO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3ccccc23 |
| SMILES | CACTVS | 3.385 | Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)Cl |
