(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
Formula:C20H10N3O3ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C20H10N3O3ClS2 |
| Smiles | N#C/C(/c1nc(-c2cccs2)cs1)=C\c1ccc(-c(ccc([N+]([O-])=O)c2)c2Cl)o1 |
| InChI | InChI=1S/C20H10ClN3O3S2/c21-16-9-13(24(25)26)3-5-15(16)18-6-4-14(27-18)8-12(10-22)20-23-17(11-29-20)19-2-1-7-28-19/h1-9,11H |
| InChIK | GBPDQWDBKSAJDA-UHFFFAOYSA-N |
| TotalMolweight | 439.902 |
| Molweight | 439.902 |
| MonoisotopicMass | 438.985209 |
| CLogP | 4.5597 |
| CLogS | -7.014 |
| H Acceptors | 6 |
| TotalSurfaceArea | 318.38 |
| Relative PSA | 0.34481 |
| PolarSurfaceArea | 152.12 |
| Druglikeness | -4.9786 |
| 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 | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
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