(5Z)-2-[(4-bromophenoxy)methyl]-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C23H12N3O3BrClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-2-[(4-bromophenoxy)methyl]-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is not a drug-like molecule.
| MolName | (5Z)-2-[(4-bromophenoxy)methyl]-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C23H12N3O3BrClF3S |
| Smiles | O=C1n2nc(COc(cc3)ccc3Br)nc2S/C1=C\c1ccc(-c(cc(C(F)(F)F)cc2)c2Cl)o1 |
| InChI | InChI=1S/C23H12BrClF3N3O3S/c24-13-2-4-14(5-3-13)33-11-20-29-22-31(30-20)21(32)19(35-22)10-15-6-8-18(34-15)16-9-12(23(26,27)28)1-7-17(16)25/h1-10H,11H2 |
| InChIK | GKWPTOHQSRRSOJ-UHFFFAOYSA-N |
| TotalMolweight | 582.783 |
| Molweight | 582.783 |
| MonoisotopicMass | 580.942334 |
| CLogP | 6.0684 |
| CLogS | -7.838 |
| H Acceptors | 6 |
| TotalSurfaceArea | 362.67 |
| Relative PSA | 0.2301 |
| PolarSurfaceArea | 95.45 |
| Druglikeness | -3.8575 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (5Z)-2-[(4-bromophenoxy)methyl]-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5Z)-2-[(4-bromophenoxy)methyl]-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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