(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C20H10N3O3BrS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C20H10N3O3BrS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c1ccc(-c(ccc([N+]([O-])=O)c2)c2Br)o1 |
| InChI | InChI=1S/C20H10BrN3O3S2/c21-16-9-12(24(25)26)5-7-15(16)18-8-6-13(27-18)10-14(11-22)28-20-23-17-3-1-2-4-19(17)29-20/h1-10H |
| InChIK | UEJRXRXJHKVFJG-UHFFFAOYSA-N |
| TotalMolweight | 484.353 |
| Molweight | 484.353 |
| MonoisotopicMass | 482.934693 |
| CLogP | 5.1291 |
| CLogS | -8.264 |
| H Acceptors | 6 |
| TotalSurfaceArea | 317.98 |
| Relative PSA | 0.33622 |
| PolarSurfaceArea | 149.18 |
| Druglikeness | -9.1351 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
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