(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
Formula:C29H21N3O2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is not a drug-like molecule.
| MolName | (9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline |
| MolecularFormula | C29H21N3O2Cl2S |
| Smiles | [O-][N+](c1cccc(C2=CSC3=NC(/C(/CCC4)=C/c(cccc5)c5Cl)=C4C(c(cccc4)c4Cl)N23)c1)=O |
| InChI | InChI=1S/C29H21Cl2N3O2S/c30-24-13-3-1-7-18(24)15-20-9-6-12-23-27(20)32-29-33(28(23)22-11-2-4-14-25(22)31)26(17-37-29)19-8-5-10-21(16-19)34(35)36/h1-5,7-8,10-11,13-17,28H,6,9,12H2/t28-/m0/s1 |
| InChIK | XVFHCKGPCPGKSI-NDEPHWFRSA-N |
| TotalMolweight | 546.477 |
| Molweight | 546.477 |
| MonoisotopicMass | 545.073151 |
| CLogP | 7.3156 |
| CLogS | -8.581 |
| H Acceptors | 5 |
| TotalSurfaceArea | 383.67 |
| Relative PSA | 0.16413 |
| PolarSurfaceArea | 86.72 |
| Druglikeness | -5.6875 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline | 2 - (9E)-5-(2-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
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