(E)-3-(3-nitrophenyl)-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
Formula:C22H15N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(3-nitrophenyl)-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide |
| MolecularFormula | C22H15N5O4S |
| Smiles | [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2-c2nc(nccc3)c3o2)=S)=O)c1)=O |
| InChI | InChI=1S/C22H15N5O4S/c28-19(11-6-14-3-1-4-17(13-14)27(29)30)25-22(32)24-16-9-7-15(8-10-16)21-26-20-18(31-21)5-2-12-23-20/h1-13H,(H2,24,25,28,32) |
| InChIK | HUDVSZGTGGXXHY-UHFFFAOYSA-N |
| TotalMolweight | 445.458 |
| Molweight | 445.458 |
| MonoisotopicMass | 445.084475 |
| CLogP | 3.3339 |
| CLogS | -7.543 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 338.14 |
| Relative PSA | 0.38573 |
| PolarSurfaceArea | 157.96 |
| Druglikeness | -5.1845 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(3-nitrophenyl)-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide | 2 - (E)-3-(3-nitrophenyl)-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
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