A1I37
Summary
| Name: | 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-methyl-amino]-1,3-thiazole-4-carboxylic acid |
| Synonyms: | 2-({6-[(1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl}(methyl)amino)-1,3-thiazole-4-carboxylic acid |
| Formula: | C17 H14 N6 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 398.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-methyl-amino]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H14N6O2S2/c1-9-7-13(23(2)17-19-11(8-26-17)15(24)25)21-22-14(9)20-16-18-10-5-3-4-6-12(10)27-16/h3-8H,1-2H3,(H,24,25)(H,18,20,22) |
| InChIKey | InChI | 1.06 | DGOHHVHHAWPPRV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1scc(n1)C(O)=O)c2cc(C)c(Nc3sc4ccccc4n3)nn2 |
| SMILES | CACTVS | 3.385 | CN(c1scc(n1)C(O)=O)c2cc(C)c(Nc3sc4ccccc4n3)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nnc1Nc2nc3ccccc3s2)N(C)c4nc(cs4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nnc1Nc2nc3ccccc3s2)N(C)c4nc(cs4)C(=O)O |
