2-[3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:C16H10N3O2F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is a drug-like molecule.
| MolName | 2-[3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
| MolecularFormula | C16H10N3O2F3S |
| Smiles | OC(c1csc(-n2nc(/C=C/c3ccccc3)cc2C(F)(F)F)n1)=O |
| InChI | InChI=1S/C16H10F3N3O2S/c17-16(18,19)13-8-11(7-6-10-4-2-1-3-5-10)21-22(13)15-20-12(9-25-15)14(23)24/h1-9H,(H,23,24) |
| InChIK | LFPUQHWQRPZNJK-UHFFFAOYSA-N |
| TotalMolweight | 365.334 |
| Molweight | 365.334 |
| MonoisotopicMass | 365.044581 |
| CLogP | 3.0368 |
| CLogS | -3.272 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 255.5 |
| Relative PSA | 0.29476 |
| PolarSurfaceArea | 96.25 |
| Druglikeness | -2.0412 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid | 2 - 2-[3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
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