(5Z)-5-[[5-(3-bromophenyl)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:C23H14N3O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-5-[[5-(3-bromophenyl)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 not a drug-like molecule.
| MolName | (5Z)-5-[[5-(3-bromophenyl)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 | C23H14N3O4BrS |
| Smiles | O=C1n2nc(C3Oc(cccc4)c4OC3)nc2S/C1=C\c1ccc(-c2cccc(Br)c2)o1 |
| InChI | InChI=1S/C23H14BrN3O4S/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 | XSUMJTTVELOKRX-IBGZPJMESA-N |
| TotalMolweight | 508.351 |
| Molweight | 508.351 |
| MonoisotopicMass | 506.988838 |
| CLogP | 4.761 |
| CLogS | -6.259 |
| H Acceptors | 7 |
| TotalSurfaceArea | 326.79 |
| Relative PSA | 0.28596 |
| PolarSurfaceArea | 104.68 |
| Druglikeness | 3.4818 |
| 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-bromophenyl)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-bromophenyl)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
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off