(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
Formula:C16H8N2OBr2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile |
| MolecularFormula | C16H8N2OBr2S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1Br)cc(Br)c1O |
| InChI | InChI=1S/C16H8Br2N2OS2/c17-11-6-9(7-12(18)15(11)21)5-10(8-19)22-16-20-13-3-1-2-4-14(13)23-16/h1-7,21H |
| InChIK | HRXFVAHVAMQVNF-UHFFFAOYSA-N |
| TotalMolweight | 468.193 |
| Molweight | 468.193 |
| MonoisotopicMass | 465.844475 |
| CLogP | 5.4913 |
| CLogS | -6.882 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 269.84 |
| Relative PSA | 0.27972 |
| PolarSurfaceArea | 110.45 |
| Druglikeness | -5.2422 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off