(E)-3-(2-benzoyl-4-chloroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C25H15N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-benzoyl-4-chloroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2-benzoyl-4-chloroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C25H15N4O3ClS |
| Smiles | N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\Nc(ccc(Cl)c1)c1C(c1ccccc1)=O |
| InChI | InChI=1S/C25H15ClN4O3S/c26-19-9-10-22(21(12-19)24(31)16-5-2-1-3-6-16)28-14-18(13-27)25-29-23(15-34-25)17-7-4-8-20(11-17)30(32)33/h1-12,14-15,28H |
| InChIK | KKOABPXPCDZFAF-UHFFFAOYSA-N |
| TotalMolweight | 486.938 |
| Molweight | 486.938 |
| MonoisotopicMass | 486.055338 |
| CLogP | 3.898 |
| CLogS | -7.679 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 361.96 |
| Relative PSA | 0.27575 |
| PolarSurfaceArea | 139.84 |
| Druglikeness | -6.5201 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(2-benzoyl-4-chloroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(2-benzoyl-4-chloroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
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