(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoethanethioamide
Formula:C17H9N3ClF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoethanethioamide is a drug-like molecule.
| MolName | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoethanethioamide |
| MolecularFormula | C17H9N3ClF3S2 |
| Smiles | N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=S)=C1/Sc(cccc2)c2N1 |
| InChI | InChI=1S/C17H9ClF3N3S2/c18-11-6-5-9(17(19,20)21)7-13(11)23-15(25)10(8-22)16-24-12-3-1-2-4-14(12)26-16/h1-7,24H,(H,23,25) |
| InChIK | WQNUBNSEFAYDEE-UHFFFAOYSA-N |
| TotalMolweight | 411.858 |
| Molweight | 411.858 |
| MonoisotopicMass | 410.987848 |
| CLogP | 4.0689 |
| CLogS | -7.149 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 282.15 |
| Relative PSA | 0.29052 |
| PolarSurfaceArea | 105.24 |
| Druglikeness | -10.933 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polar activated DB; twice activated DB; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoethanethioamide | 2 - (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoethanethioamide
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