N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
Formula:C17H10N3BrF4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine |
| MolecularFormula | C17H10N3BrF4S |
| Smiles | FC(c1c(-c(cc2)ccc2F)sc(N/N=C\c(cc2)ccc2Br)n1)(F)F |
| InChI | InChI=1S/C17H10BrF4N3S/c18-12-5-1-10(2-6-12)9-23-25-16-24-15(17(20,21)22)14(26-16)11-3-7-13(19)8-4-11/h1-9H,(H,24,25) |
| InChIK | BXMCVDBUHXYXBA-UHFFFAOYSA-N |
| TotalMolweight | 444.249 |
| Molweight | 444.249 |
| MonoisotopicMass | 442.97149 |
| CLogP | 8.0928 |
| CLogS | -6.939 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 278.14 |
| Relative PSA | 0.19523 |
| PolarSurfaceArea | 65.52 |
| Druglikeness | -5.0669 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine | 2 - N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
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