(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C23H14N3O4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is a drug-like molecule.
| MolName | (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C23H14N3O4ClS |
| Smiles | O=C1n2nc(C3Oc(cccc4)c4OC3)nc2S/C1=C\c1ccc(-c2cccc(Cl)c2)o1 |
| InChI | InChI=1S/C23H14ClN3O4S/c24-14-5-3-4-13(10-14)16-9-8-15(30-16)11-20-22(28)27-23(32-20)25-21(26-27)19-12-29-17-6-1-2-7-18(17)31-19/h1-11,19H,12H2/t19-/m0/s1 |
| InChIK | DLSRZEBUMCUKLI-IBGZPJMESA-N |
| TotalMolweight | 463.9 |
| Molweight | 463.9 |
| MonoisotopicMass | 463.039354 |
| CLogP | 4.6418 |
| CLogS | -6.161 |
| H Acceptors | 7 |
| TotalSurfaceArea | 323.58 |
| Relative PSA | 0.2888 |
| PolarSurfaceArea | 104.68 |
| Druglikeness | 5.3259 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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