(1S)-N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]cyclohex-3-ene-1-carboxamide
Formula:C18H17N3O2BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1S)-N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]cyclohex-3-ene-1-carboxamide is a drug-like molecule.
| MolName | (1S)-N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]cyclohex-3-ene-1-carboxamide |
| MolecularFormula | C18H17N3O2BrClS |
| Smiles | O=C([C@@H]1CC=CCC1)N/N=C\C(SC(N1Cc(cc2)ccc2Br)=O)=C1Cl |
| InChI | InChI=1S/C18H17BrClN3O2S/c19-14-8-6-12(7-9-14)11-23-16(20)15(26-18(23)25)10-21-22-17(24)13-4-2-1-3-5-13/h1-2,6-10,13H,3-5,11H2,(H,22,24)/t13-/m1/s1 |
| InChIK | QPPORKFWVBBSNH-CYBMUJFWSA-N |
| TotalMolweight | 454.775 |
| Molweight | 454.775 |
| MonoisotopicMass | 452.991335 |
| CLogP | 3.922 |
| CLogS | -6.09 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.78 |
| Relative PSA | 0.23617 |
| PolarSurfaceArea | 87.07 |
| Druglikeness | 1.1263 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polar activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S)-N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]cyclohex-3-ene-1-carboxamide | 2 - (1S)-N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]cyclohex-3-ene-1-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off