(E)-3-(1-benzylindol-3-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
Formula:C29H21N4OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-benzylindol-3-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(1-benzylindol-3-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide |
| MolecularFormula | C29H21N4OBrS |
| Smiles | N#C/C(/C(Nc1ncc(Cc(cc2)ccc2Br)s1)=O)=C\c1cn(Cc2ccccc2)c2c1cccc2 |
| InChI | InChI=1S/C29H21BrN4OS/c30-24-12-10-20(11-13-24)14-25-17-32-29(36-25)33-28(35)22(16-31)15-23-19-34(18-21-6-2-1-3-7-21)27-9-5-4-8-26(23)27/h1-13,15,17,19H,14,18H2,(H,32,33,35) |
| InChIK | QFTGSYJVJZPTBB-UHFFFAOYSA-N |
| TotalMolweight | 553.483 |
| Molweight | 553.483 |
| MonoisotopicMass | 552.061942 |
| CLogP | 6.7666 |
| CLogS | -7.136 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 392.82 |
| Relative PSA | 0.19413 |
| PolarSurfaceArea | 98.95 |
| Druglikeness | -0.74598 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1-benzylindol-3-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide | 2 - (E)-3-(1-benzylindol-3-yl)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off