1-[(E)-[4-[4-[hydroxy(phenyl)methylidene]pyridin-1-yl]-2-oxo-1,3-thiazol-5-ylidene]methyl]imino-3-phenylthiourea
Formula:C23H17N5O2S2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
1-[(E)-[4-[4-[hydroxy(phenyl)methylidene]pyridin-1-yl]-2-oxo-1,3-thiazol-5-ylidene]methyl]imino-3-phenylthiourea is a drug-like molecule.
| MolName | 1-[(E)-[4-[4-[hydroxy(phenyl)methylidene]pyridin-1-yl]-2-oxo-1,3-thiazol-5-ylidene]methyl]imino-3-phenylthiourea |
| MolecularFormula | C23H17N5O2S2 |
| Smiles | OC(c1ccccc1)=C(C=C1)C=CN1C(/C(/S1)=C\N=N/C(Nc2ccccc2)=S)=NC1=O |
| InChI | InChI=1S/C23H17N5O2S2/c29-20(16-7-3-1-4-8-16)17-11-13-28(14-12-17)21-19(32-23(30)26-21)15-24-27-22(31)25-18-9-5-2-6-10-18/h1-15,29H,(H,25,31) |
| InChIK | JMDDPNWPHUADTN-UHFFFAOYSA-N |
| TotalMolweight | 459.553 |
| Molweight | 459.553 |
| MonoisotopicMass | 459.082365 |
| CLogP | 2.7627 |
| CLogS | -5.982 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 348.7 |
| Relative PSA | 0.34749 |
| PolarSurfaceArea | 147.04 |
| Druglikeness | -2.0155 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | azo; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(E)-[4-[4-[hydroxy(phenyl)methylidene]pyridin-1-yl]-2-oxo-1,3-thiazol-5-ylidene]methyl]imino-3-phenylthiourea | 2 - 1-[(E)-[4-[4-[hydroxy(phenyl)methylidene]pyridin-1-yl]-2-oxo-1,3-thiazol-5-ylidene]methyl]imino-3-phenylthiourea
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