(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-bromo-4-nitrophenyl)prop-2-enenitrile
Formula:C16H8N3O2BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-bromo-4-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-bromo-4-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H8N3O2BrS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(ccc([N+]([O-])=O)c1)c1Br |
| InChI | InChI=1S/C16H8BrN3O2S2/c17-13-8-11(20(21)22)6-5-10(13)7-12(9-18)23-16-19-14-3-1-2-4-15(14)24-16/h1-8H |
| InChIK | NBJSXTRHXZGECT-UHFFFAOYSA-N |
| TotalMolweight | 418.295 |
| Molweight | 418.295 |
| MonoisotopicMass | 416.924128 |
| CLogP | 4.1902 |
| CLogS | -6.804 |
| H Acceptors | 5 |
| TotalSurfaceArea | 268.53 |
| Relative PSA | 0.34559 |
| PolarSurfaceArea | 136.04 |
| Druglikeness | -10.396 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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