(Z)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2,3-dithiophen-2-ylprop-2-en-1-one
Formula:C25H20N3O3ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2,3-dithiophen-2-ylprop-2-en-1-one is not a drug-like molecule.
| MolName | (Z)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2,3-dithiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C25H20N3O3ClS3 |
| Smiles | [O-][N+](c(cc(cc1)-c2csc(C(CC3)CCN3C(/C(/c3cccs3)=C/c3cccs3)=O)n2)c1Cl)=O |
| InChI | InChI=1S/C25H20ClN3O3S3/c26-20-6-5-17(13-22(20)29(31)32)21-15-35-24(27-21)16-7-9-28(10-8-16)25(30)19(23-4-2-12-34-23)14-18-3-1-11-33-18/h1-6,11-16H,7-10H2 |
| InChIK | RYCBFDFSVKIPAU-UHFFFAOYSA-N |
| TotalMolweight | 542.103 |
| Molweight | 542.103 |
| MonoisotopicMass | 541.035529 |
| CLogP | 5.9062 |
| CLogS | -6.799 |
| H Acceptors | 6 |
| TotalSurfaceArea | 385.01 |
| Relative PSA | 0.30924 |
| PolarSurfaceArea | 163.74 |
| Druglikeness | 2.1704 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2,3-dithiophen-2-ylprop-2-en-1-one | 2 - (Z)-1-[4-[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2,3-dithiophen-2-ylprop-2-en-1-one
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