(E)-2-cyano-3-(3-hydroxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
Formula:C13H9N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-hydroxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C13H9N3O2S |
| Smiles | N#C/C(/C(Nc1nccs1)=O)=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C13H9N3O2S/c14-8-10(6-9-2-1-3-11(17)7-9)12(18)16-13-15-4-5-19-13/h1-7,17H,(H,15,16,18) |
| InChIK | XLELWVCYYQYMQG-UHFFFAOYSA-N |
| TotalMolweight | 271.299 |
| Molweight | 271.299 |
| MonoisotopicMass | 271.041547 |
| CLogP | 2.2679 |
| CLogS | -3.207 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 209.7 |
| Relative PSA | 0.39337 |
| PolarSurfaceArea | 114.25 |
| Druglikeness | -0.88207 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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