(E)-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
Formula:C22H16N5OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide |
| MolecularFormula | C22H16N5OClS |
| Smiles | O=C(/C=C/c1ccccc1)NC(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)=S |
| InChI | InChI=1S/C22H16ClN5OS/c23-17-13-19-20(27-28(26-19)16-9-5-2-6-10-16)14-18(17)24-22(30)25-21(29)12-11-15-7-3-1-4-8-15/h1-14H,(H2,24,25,29,30) |
| InChIK | BNLPAAOMZQVOGL-UHFFFAOYSA-N |
| TotalMolweight | 433.922 |
| Molweight | 433.922 |
| MonoisotopicMass | 433.076407 |
| CLogP | 4.601 |
| CLogS | -5.7 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 329.4 |
| Relative PSA | 0.28163 |
| PolarSurfaceArea | 103.93 |
| Druglikeness | 2.3615 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide | 2 - (E)-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
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