2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-nitro-1,3-benzothiazole
Formula:C19H11N2O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-nitro-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-nitro-1,3-benzothiazole |
| MolecularFormula | C19H11N2O3ClS |
| Smiles | [O-][N+](c(cc1)cc2c1nc(/C=C/c1ccc(-c(cc3)ccc3Cl)o1)s2)=O |
| InChI | InChI=1S/C19H11ClN2O3S/c20-13-3-1-12(2-4-13)17-9-6-15(25-17)7-10-19-21-16-8-5-14(22(23)24)11-18(16)26-19/h1-11H |
| InChIK | DEZSMVAXYMMCMH-UHFFFAOYSA-N |
| TotalMolweight | 382.826 |
| Molweight | 382.826 |
| MonoisotopicMass | 382.01789 |
| CLogP | 4.4971 |
| CLogS | -6.672 |
| H Acceptors | 5 |
| TotalSurfaceArea | 277.36 |
| Relative PSA | 0.27351 |
| PolarSurfaceArea | 100.09 |
| Druglikeness | -2.6975 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-nitro-1,3-benzothiazole | 2 - 2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-6-nitro-1,3-benzothiazole
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