(9E)-9-benzylidene-3-(3-nitrophenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
Formula:C29H23N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(9E)-9-benzylidene-3-(3-nitrophenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is not a drug-like molecule.
| MolName | (9E)-9-benzylidene-3-(3-nitrophenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline |
| MolecularFormula | C29H23N3O2S |
| Smiles | [O-][N+](c1cccc(C2=CSC3=NC(/C(/CCC4)=C/c5ccccc5)=C4C(c4ccccc4)N23)c1)=O |
| InChI | InChI=1S/C29H23N3O2S/c33-32(34)24-15-7-13-22(18-24)26-19-35-29-30-27-23(17-20-9-3-1-4-10-20)14-8-16-25(27)28(31(26)29)21-11-5-2-6-12-21/h1-7,9-13,15,17-19,28H,8,14,16H2/t28-/m0/s1 |
| InChIK | BCDNAOCWEMINJR-NDEPHWFRSA-N |
| TotalMolweight | 477.587 |
| Molweight | 477.587 |
| MonoisotopicMass | 477.151097 |
| CLogP | 6.1036 |
| CLogS | -7.109 |
| H Acceptors | 5 |
| TotalSurfaceArea | 352.83 |
| Relative PSA | 0.17847 |
| PolarSurfaceArea | 86.72 |
| Druglikeness | -5.7555 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (9E)-9-benzylidene-3-(3-nitrophenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline | 2 - (9E)-9-benzylidene-3-(3-nitrophenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
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