(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
Formula:C37H32N5O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
| MolecularFormula | C37H32N5O2ClS |
| Smiles | O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1OCc(cc1)ccc1Cl |
| InChI | InChI=1S/C37H32ClN5O2S/c38-31-15-11-28(12-16-31)26-45-33-17-13-29(14-18-33)35-30(25-43(40-35)32-9-5-2-6-10-32)23-34-36(44)39-37(46-34)42-21-19-41(20-22-42)24-27-7-3-1-4-8-27/h1-18,23,25H,19-22,24,26H2 |
| InChIK | YEJYYMMISUFALM-UHFFFAOYSA-N |
| TotalMolweight | 646.213 |
| Molweight | 646.213 |
| MonoisotopicMass | 645.196522 |
| CLogP | 5.9856 |
| CLogS | -7.325 |
| H Acceptors | 7 |
| TotalSurfaceArea | 484.76 |
| Relative PSA | 0.1588 |
| PolarSurfaceArea | 88.26 |
| Druglikeness | 8.4353 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 46 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 9 |
| Symmetricatoms | 10 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one | 2 - (5Z)-2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
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