A1I38
Summary
| Name: | 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid |
| Synonyms: | 2-{3-[(1,3-benzothiazol-2-yl)amino]-4-methyl-5H,6H,7H-pyrrolo[2,3-c]pyridazin-7-yl}-1,3-thiazole-4-carboxylic acid |
| Formula: | C18 H12 N6 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 408.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H12N6O2S2/c1-9-10-6-7-24(18-20-12(8-27-18)16(25)26)15(10)23-22-14(9)21-17-19-11-4-2-3-5-13(11)28-17/h2-8H,1H3,(H,25,26)(H,19,21,22) |
| InChIKey | InChI | 1.06 | GGDUWLPKJHJSDL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(Nc2sc3ccccc3n2)nnc4n(ccc14)c5scc(n5)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1c(Nc2sc3ccccc3n2)nnc4n(ccc14)c5scc(n5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2ccn(c2nnc1Nc3nc4ccccc4s3)c5nc(cs5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2ccn(c2nnc1Nc3nc4ccccc4s3)c5nc(cs5)C(=O)O |
