(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
Formula:C19H12N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C19H12N4O4S |
| Smiles | N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\Nc(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C19H12N4O4S/c20-8-13(9-21-14-3-1-2-4-16(14)23(24)25)19-22-15(10-28-19)12-5-6-17-18(7-12)27-11-26-17/h1-7,9-10,21H,11H2 |
| InChIK | ARNUGJGHFAZTMW-UHFFFAOYSA-N |
| TotalMolweight | 392.394 |
| Molweight | 392.394 |
| MonoisotopicMass | 392.057926 |
| CLogP | 2.2734 |
| CLogS | -5.554 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 289.29 |
| Relative PSA | 0.36908 |
| PolarSurfaceArea | 141.23 |
| Druglikeness | -6.891 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile | 2 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
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