5J4
Summary
| Name: | 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol |
| Formula: | C14 H9 N3 O S2 |
| Formal charge: | 0 |
| Formula weight: | 299.371 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol |
| OpenEye OEToolkits | 1.9.2 | 2-[6-(cyclobutadienylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4 |
| InChI | InChI | 1.03 | InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H |
| InChIKey | InChI | 1.03 | AMUPGDQXMKYKJQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2 |
| SMILES | CACTVS | 3.385 | Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O |
