(5Z)-2-amino-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
Formula:C17H8N3O4Br2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-2-amino-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-2-amino-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one |
| MolecularFormula | C17H8N3O4Br2F3S |
| Smiles | NC(S/C1=C\c(cc2Br)cc(Br)c2Oc(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)=NC1=O |
| InChI | InChI=1S/C17H8Br2F3N3O4S/c18-9-3-7(5-13-15(26)24-16(23)30-13)4-10(19)14(9)29-12-2-1-8(17(20,21)22)6-11(12)25(27)28/h1-6H,(H2,23,24,26) |
| InChIK | VQZIMJYJQRXBMY-UHFFFAOYSA-N |
| TotalMolweight | 567.136 |
| Molweight | 567.136 |
| MonoisotopicMass | 564.855433 |
| CLogP | 3.7117 |
| CLogS | -8.492 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 311.35 |
| Relative PSA | 0.31389 |
| PolarSurfaceArea | 135.8 |
| Druglikeness | -11.836 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-2-amino-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one | 2 - (5Z)-2-amino-5-[[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
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