(E)-3-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
Formula:C16H9N3O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide |
| MolecularFormula | C16H9N3O3Cl2S |
| Smiles | [O-][N+](c(cc1)cc2c1nc(NC(/C=C/c(ccc(Cl)c1)c1Cl)=O)s2)=O |
| InChI | InChI=1S/C16H9Cl2N3O3S/c17-10-3-1-9(12(18)7-10)2-6-15(22)20-16-19-13-5-4-11(21(23)24)8-14(13)25-16/h1-8H,(H,19,20,22) |
| InChIK | AQUCOVIHTDNQOI-UHFFFAOYSA-N |
| TotalMolweight | 394.237 |
| Molweight | 394.237 |
| MonoisotopicMass | 392.974166 |
| CLogP | 4.2291 |
| CLogS | -6.397 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 272.54 |
| Relative PSA | 0.31647 |
| PolarSurfaceArea | 116.05 |
| Druglikeness | -4.8196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide | 2 - (E)-3-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
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