(5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
Formula:C20H17N4O3ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one |
| MolecularFormula | C20H17N4O3ClS |
| Smiles | [O-][N+](c(cc1)ccc1N(CC1)CCN1C(S/C1=C\c(cccc2)c2Cl)=NC1=O)=O |
| InChI | InChI=1S/C20H17ClN4O3S/c21-17-4-2-1-3-14(17)13-18-19(26)22-20(29-18)24-11-9-23(10-12-24)15-5-7-16(8-6-15)25(27)28/h1-8,13H,9-12H2 |
| InChIK | DVVXKVIIEMGOKE-UHFFFAOYSA-N |
| TotalMolweight | 428.899 |
| Molweight | 428.899 |
| MonoisotopicMass | 428.070988 |
| CLogP | 2.815 |
| CLogS | -5.453 |
| H Acceptors | 7 |
| TotalSurfaceArea | 303.67 |
| Relative PSA | 0.26199 |
| PolarSurfaceArea | 107.03 |
| Druglikeness | 1.2117 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one | 2 - (5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
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