4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]benzoic acid
Formula:C18H12NO2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]benzoic acid |
| MolecularFormula | C18H12NO2ClS |
| Smiles | OC(c1ccc(/C=C/c2nc(-c(cc3)ccc3Cl)cs2)cc1)=O |
| InChI | InChI=1S/C18H12ClNO2S/c19-15-8-6-13(7-9-15)16-11-23-17(20-16)10-3-12-1-4-14(5-2-12)18(21)22/h1-11H,(H,21,22) |
| InChIK | SXCIOOIIVCYAJI-UHFFFAOYSA-N |
| TotalMolweight | 341.817 |
| Molweight | 341.817 |
| MonoisotopicMass | 341.027726 |
| CLogP | 4.538 |
| CLogS | -5.309 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 253.5 |
| Relative PSA | 0.22671 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 2.4341 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]benzoic acid | 2 - 4-[(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off