N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Formula:C25H21N4O2BrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide |
| MolecularFormula | C25H21N4O2BrS2 |
| Smiles | O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)N/N=C\c(cccc1)c1Br |
| InChI | InChI=1S/C25H21BrN4O2S2/c26-19-12-6-4-8-16(19)14-27-29-21(31)15-33-25-28-23-22(18-11-5-7-13-20(18)34-23)24(32)30(25)17-9-2-1-3-10-17/h1-4,6,8-10,12,14H,5,7,11,13,15H2,(H,29,31) |
| InChIK | UEQPIKRAPLPIMW-UHFFFAOYSA-N |
| TotalMolweight | 553.504 |
| Molweight | 553.504 |
| MonoisotopicMass | 552.028927 |
| CLogP | 6.1487 |
| CLogS | -8.211 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 371.63 |
| Relative PSA | 0.27436 |
| PolarSurfaceArea | 127.67 |
| Druglikeness | 0.67296 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | 2 - N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off