(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C22H12N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C22H12N3O3ClS |
| Smiles | N#C/C(/c1nc(-c(cc2)ccc2Cl)cs1)=C\c1ccc(-c2cc([N+]([O-])=O)ccc2)o1 |
| InChI | InChI=1S/C22H12ClN3O3S/c23-17-6-4-14(5-7-17)20-13-30-22(25-20)16(12-24)11-19-8-9-21(29-19)15-2-1-3-18(10-15)26(27)28/h1-11,13H |
| InChIK | BZLFUYMVNYXPQV-UHFFFAOYSA-N |
| TotalMolweight | 433.874 |
| Molweight | 433.874 |
| MonoisotopicMass | 433.028789 |
| CLogP | 4.5362 |
| CLogS | -7.093 |
| H Acceptors | 6 |
| TotalSurfaceArea | 322.44 |
| Relative PSA | 0.27732 |
| PolarSurfaceArea | 123.88 |
| Druglikeness | -5.702 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile | 2 - (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
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