2-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enylidene]propanedinitrile
Formula:C19H10N3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enylidene]propanedinitrile is not a drug-like molecule.
| MolName | 2-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enylidene]propanedinitrile |
| MolecularFormula | C19H10N3BrS2 |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Br)/Sc1nc(cccc2)c2s1 |
| InChI | InChI=1S/C19H10BrN3S2/c20-15-8-6-14(7-9-15)17(10-5-13(11-21)12-22)24-19-23-16-3-1-2-4-18(16)25-19/h1-10H |
| InChIK | MTWJVOGOLYAWDL-UHFFFAOYSA-N |
| TotalMolweight | 424.345 |
| Molweight | 424.345 |
| MonoisotopicMass | 422.949948 |
| CLogP | 5.4375 |
| CLogS | -5.386 |
| H Acceptors | 3 |
| TotalSurfaceArea | 291.28 |
| Relative PSA | 0.26071 |
| PolarSurfaceArea | 114.01 |
| Druglikeness | -8.8911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enylidene]propanedinitrile
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