(E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C20H13N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H13N3O4S |
| Smiles | N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\Nc(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C20H13N3O4S/c21-7-13(8-22-14-2-4-17-19(6-14)27-11-25-17)20-23-15(9-28-20)12-1-3-16-18(5-12)26-10-24-16/h1-6,8-9,22H,10-11H2 |
| InChIK | IQNFUUIRMNYDFI-UHFFFAOYSA-N |
| TotalMolweight | 391.406 |
| Molweight | 391.406 |
| MonoisotopicMass | 391.062677 |
| CLogP | 3.3064 |
| CLogS | -5.805 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 285.88 |
| Relative PSA | 0.33703 |
| PolarSurfaceArea | 113.87 |
| Druglikeness | -1.8135 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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