(5Z)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
Formula:C27H24N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one |
| MolecularFormula | C27H24N4O4S |
| Smiles | [O-][N+](c(cc1)ccc1N(CC1)CCN1C(S/C1=C\c(cc2)ccc2OCc2ccccc2)=NC1=O)=O |
| InChI | InChI=1S/C27H24N4O4S/c32-26-25(18-20-6-12-24(13-7-20)35-19-21-4-2-1-3-5-21)36-27(28-26)30-16-14-29(15-17-30)22-8-10-23(11-9-22)31(33)34/h1-13,18H,14-17,19H2 |
| InChIK | YWLKGBPVDQSXKV-UHFFFAOYSA-N |
| TotalMolweight | 500.578 |
| Molweight | 500.578 |
| MonoisotopicMass | 500.151826 |
| CLogP | 3.5571 |
| CLogS | -6.058 |
| H Acceptors | 8 |
| TotalSurfaceArea | 371.77 |
| Relative PSA | 0.2409 |
| PolarSurfaceArea | 116.26 |
| Druglikeness | 0.91894 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one | 2 - (5Z)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
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