A1I39
Summary
| Name: | 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methyl-pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid |
| Synonyms: | 2-({6-[(1,3-benzothiazol-2-yl)amino]-4-(methoxymethyl)-5-methylpyridazin-3-yl}amino)-1,3-thiazole-4-carboxylic acid |
| Formula: | C18 H16 N6 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 428.488 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methyl-pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H16N6O3S2/c1-9-10(7-27-2)15(22-17-20-12(8-28-17)16(25)26)24-23-14(9)21-18-19-11-5-3-4-6-13(11)29-18/h3-6,8H,7H2,1-2H3,(H,25,26)(H,19,21,23)(H,20,22,24) |
| InChIKey | InChI | 1.06 | CPPYDGZVJWFNGL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1c(C)c(Nc2sc3ccccc3n2)nnc1Nc4scc(n4)C(O)=O |
| SMILES | CACTVS | 3.385 | COCc1c(C)c(Nc2sc3ccccc3n2)nnc1Nc4scc(n4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(nnc1Nc2nc3ccccc3s2)Nc4nc(cs4)C(=O)O)COC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(nnc1Nc2nc3ccccc3s2)Nc4nc(cs4)C(=O)O)COC |
