2-[(E)-2-(3-bromophenyl)ethenyl]-5-nitro-1,3-benzothiazole
Formula:C15H9N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-bromophenyl)ethenyl]-5-nitro-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-2-(3-bromophenyl)ethenyl]-5-nitro-1,3-benzothiazole |
| MolecularFormula | C15H9N2O2BrS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(/C=C/c1cccc(Br)c1)n2)=O |
| InChI | InChI=1S/C15H9BrN2O2S/c16-11-3-1-2-10(8-11)4-7-15-17-13-9-12(18(19)20)5-6-14(13)21-15/h1-9H |
| InChIK | CZYNCVABLYAHOL-UHFFFAOYSA-N |
| TotalMolweight | 361.218 |
| Molweight | 361.218 |
| MonoisotopicMass | 359.956809 |
| CLogP | 3.6774 |
| CLogS | -5.31 |
| H Acceptors | 4 |
| TotalSurfaceArea | 231.12 |
| Relative PSA | 0.26718 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -6.1412 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(3-bromophenyl)ethenyl]-5-nitro-1,3-benzothiazole | 2 - 2-[(E)-2-(3-bromophenyl)ethenyl]-5-nitro-1,3-benzothiazole
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