(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
Formula:C16H8N2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-enenitrile |
| MolecularFormula | C16H8N2Cl2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C16H8Cl2N2S/c17-12-6-5-10(8-13(12)18)7-11(9-19)16-20-14-3-1-2-4-15(14)21-16/h1-8H |
| InChIK | NXLZGTQZIZZIRI-UHFFFAOYSA-N |
| TotalMolweight | 331.226 |
| Molweight | 331.226 |
| MonoisotopicMass | 329.978522 |
| CLogP | 4.5518 |
| CLogS | -5.365 |
| H Acceptors | 2 |
| TotalSurfaceArea | 239.58 |
| Relative PSA | 0.18737 |
| PolarSurfaceArea | 64.92 |
| Druglikeness | -3.0001 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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