(E)-3-(4-chlorophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
Formula:C16H13N2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chlorophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C16H13N2ClS |
| Smiles | N#C/C(/c1nc(CCCC2)c2s1)=C\c(cc1)ccc1Cl |
| InChI | InChI=1S/C16H13ClN2S/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h5-9H,1-4H2 |
| InChIK | UPIISZUSOIPOKA-UHFFFAOYSA-N |
| TotalMolweight | 300.812 |
| Molweight | 300.812 |
| MonoisotopicMass | 300.048795 |
| CLogP | 4.0617 |
| CLogS | -4.621 |
| H Acceptors | 2 |
| TotalSurfaceArea | 231.1 |
| Relative PSA | 0.19424 |
| PolarSurfaceArea | 64.92 |
| Druglikeness | -7.3393 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-(4-chlorophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-(4-chlorophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
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