4-(4-fluorophenyl)-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-1,3-thiazole
Formula:C21H13N4O2FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(4-fluorophenyl)-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-1,3-thiazole is a drug-like molecule.
| MolName | 4-(4-fluorophenyl)-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-1,3-thiazole |
| MolecularFormula | C21H13N4O2FS2 |
| Smiles | [O-][N+](c(cc(/C=C/c1nc(-c(cc2)ccc2F)cs1)cc1)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C21H13FN4O2S2/c22-16-6-4-15(5-7-16)17-13-29-20(25-17)9-3-14-2-8-19(18(12-14)26(27)28)30-21-23-10-1-11-24-21/h1-13H |
| InChIK | TUIRPUQNHSLUNB-UHFFFAOYSA-N |
| TotalMolweight | 436.49 |
| Molweight | 436.49 |
| MonoisotopicMass | 436.046394 |
| CLogP | 4.1261 |
| CLogS | -5.885 |
| H Acceptors | 6 |
| TotalSurfaceArea | 318.77 |
| Relative PSA | 0.31741 |
| PolarSurfaceArea | 138.03 |
| Druglikeness | -4.0635 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(4-fluorophenyl)-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-1,3-thiazole | 2 - 4-(4-fluorophenyl)-2-[(E)-2-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethenyl]-1,3-thiazole
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