| MolName | (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C24H19N4O2ClS |
| Smiles | N=C(/C1=C/c2cn(CCCOc(cccc3)c3Cl)c3c2cccc3)N(C=CS2)C2=NC1=O |
| InChI | InChI=1S/C24H19ClN4O2S/c25-19-7-2-4-9-21(19)31-12-5-10-28-15-16(17-6-1-3-8-20(17)28)14-18-22(26)29-11-13-32-24(29)27-23(18)30/h1-4,6-9,11,13-15,26H,5,10,12H2 |
| InChIK | HPSQOFAXJUEKJH-UHFFFAOYSA-N |
| TotalMolweight | 462.96 |
| Molweight | 462.96 |
| MonoisotopicMass | 462.091723 |
| CLogP | 3.3476 |
| CLogS | -4.532 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 336.55 |
| Relative PSA | 0.23194 |
| PolarSurfaceArea | 95.98 |
| Druglikeness | 4.024 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one