(Z)-4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
Formula:C19H14N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid is a drug-like molecule.
| MolName | (Z)-4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid |
| MolecularFormula | C19H14N2O2S |
| Smiles | N#Cc1ccc(/C=C(/CCC(O)=O)\c2nc(cccc3)c3s2)cc1 |
| InChI | InChI=1S/C19H14N2O2S/c20-12-14-7-5-13(6-8-14)11-15(9-10-18(22)23)19-21-16-3-1-2-4-17(16)24-19/h1-8,11H,9-10H2,(H,22,23) |
| InChIK | LKNBEDPLAHSNHY-UHFFFAOYSA-N |
| TotalMolweight | 334.398 |
| Molweight | 334.398 |
| MonoisotopicMass | 334.077598 |
| CLogP | 3.5623 |
| CLogS | -4.533 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 260.36 |
| Relative PSA | 0.27281 |
| PolarSurfaceArea | 102.22 |
| Druglikeness | -3.7803 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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