2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
Formula:C15H8N2O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitro-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitro-1,3-benzothiazole |
| MolecularFormula | C15H8N2O2Cl2S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(/C=C/c(ccc(Cl)c1)c1Cl)n2)=O |
| InChI | InChI=1S/C15H8Cl2N2O2S/c16-10-3-1-9(12(17)7-10)2-6-15-18-13-8-11(19(20)21)4-5-14(13)22-15/h1-8H |
| InChIK | ZJUZUECKNMJUGT-UHFFFAOYSA-N |
| TotalMolweight | 351.213 |
| Molweight | 351.213 |
| MonoisotopicMass | 349.968352 |
| CLogP | 4.1642 |
| CLogS | -5.948 |
| H Acceptors | 4 |
| TotalSurfaceArea | 243.33 |
| Relative PSA | 0.25377 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -4.2646 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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-(2,4-dichlorophenyl)ethenyl]-5-nitro-1,3-benzothiazole | 2 - 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
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