N-[(E)-N'-(1,3-benzothiazol-2-yl)-N-(4-fluorobenzoyl)carbamimidoyl]-3-fluorobenzamide
Formula:C22H14N4O2F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-N'-(1,3-benzothiazol-2-yl)-N-(4-fluorobenzoyl)carbamimidoyl]-3-fluorobenzamide is a drug-like molecule.
| MolName | N-[(E)-N'-(1,3-benzothiazol-2-yl)-N-(4-fluorobenzoyl)carbamimidoyl]-3-fluorobenzamide |
| MolecularFormula | C22H14N4O2F2S |
| Smiles | O=C(c(cc1)ccc1F)N/C(/NC(c1cc(F)ccc1)=O)=N\c1nc(cccc2)c2s1 |
| InChI | InChI=1S/C22H14F2N4O2S/c23-15-10-8-13(9-11-15)19(29)26-21(27-20(30)14-4-3-5-16(24)12-14)28-22-25-17-6-1-2-7-18(17)31-22/h1-12H,(H2,25,26,27,28,29,30) |
| InChIK | OJTHFWTXERWOJW-UHFFFAOYSA-N |
| TotalMolweight | 436.441 |
| Molweight | 436.441 |
| MonoisotopicMass | 436.080552 |
| CLogP | 4.8291 |
| CLogS | -6.347 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 316.17 |
| Relative PSA | 0.29048 |
| PolarSurfaceArea | 111.69 |
| Druglikeness | 0.72385 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(E)-N'-(1,3-benzothiazol-2-yl)-N-(4-fluorobenzoyl)carbamimidoyl]-3-fluorobenzamide | 2 - N-[(E)-N'-(1,3-benzothiazol-2-yl)-N-(4-fluorobenzoyl)carbamimidoyl]-3-fluorobenzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off