(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
Formula:C17H10N2O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile |
| MolecularFormula | C17H10N2O2S2 |
| Smiles | N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\c1cccs1 |
| InChI | InChI=1S/C17H10N2O2S2/c18-8-12(6-13-2-1-5-22-13)17-19-14(9-23-17)11-3-4-15-16(7-11)21-10-20-15/h1-7,9H,10H2 |
| InChIK | JLPSPWFPPPHKKY-UHFFFAOYSA-N |
| TotalMolweight | 338.41 |
| Molweight | 338.41 |
| MonoisotopicMass | 338.018368 |
| CLogP | 3.8909 |
| CLogS | -5.158 |
| H Acceptors | 4 |
| TotalSurfaceArea | 250.1 |
| Relative PSA | 0.34086 |
| PolarSurfaceArea | 111.62 |
| Druglikeness | -1.1812 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile | 2 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
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