(2Z)-5-amino-7-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
Formula:C22H14N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-5-amino-7-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is a drug-like molecule.
| MolName | (2Z)-5-amino-7-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile |
| MolecularFormula | C22H14N4O3S |
| Smiles | NC(N(C(/C(/S1)=C/c(cc2)ccc2O)=O)C1=C(C1c(cc2)ccc2O)C#N)=C1C#N |
| InChI | InChI=1S/C22H14N4O3S/c23-10-16-19(13-3-7-15(28)8-4-13)17(11-24)22-26(20(16)25)21(29)18(30-22)9-12-1-5-14(27)6-2-12/h1-9,19,27-28H,25H2/t19-/m0/s1 |
| InChIK | HQAPLNPYAGKKPQ-IBGZPJMESA-N |
| TotalMolweight | 414.444 |
| Molweight | 414.444 |
| MonoisotopicMass | 414.078661 |
| CLogP | 3.0116 |
| CLogS | -6.084 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 299.25 |
| Relative PSA | 0.34309 |
| PolarSurfaceArea | 159.67 |
| Druglikeness | -0.41604 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2Z)-5-amino-7-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile | 2 - (2Z)-5-amino-7-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
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