(5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
Formula:C21H20N3OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one |
| MolecularFormula | C21H20N3OClS |
| Smiles | Cc(cccc1)c1N(CC1)CCN1C(S/C1=C\c(cccc2)c2Cl)=NC1=O |
| InChI | InChI=1S/C21H20ClN3OS/c1-15-6-2-5-9-18(15)24-10-12-25(13-11-24)21-23-20(26)19(27-21)14-16-7-3-4-8-17(16)22/h2-9,14H,10-13H2,1H3 |
| InChIK | GWRATAKZWNTHML-UHFFFAOYSA-N |
| TotalMolweight | 397.929 |
| Molweight | 397.929 |
| MonoisotopicMass | 397.101559 |
| CLogP | 4.1395 |
| CLogS | -5.337 |
| H Acceptors | 4 |
| TotalSurfaceArea | 292.26 |
| Relative PSA | 0.16814 |
| PolarSurfaceArea | 61.21 |
| Druglikeness | 6.2476 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one | 2 - (5Z)-5-[(2-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
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