(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-cyanophenyl)but-3-enoic acid
Formula:C18H12N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-cyanophenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-cyanophenyl)but-3-enoic acid |
| MolecularFormula | C18H12N2O2S |
| Smiles | N#Cc1ccc(/C=C(/CC(O)=O)\c2nc(cccc3)c3s2)cc1 |
| InChI | InChI=1S/C18H12N2O2S/c19-11-13-7-5-12(6-8-13)9-14(10-17(21)22)18-20-15-3-1-2-4-16(15)23-18/h1-9H,10H2,(H,21,22) |
| InChIK | LAVUHGXOUFKXCZ-UHFFFAOYSA-N |
| TotalMolweight | 320.371 |
| Molweight | 320.371 |
| MonoisotopicMass | 320.061948 |
| CLogP | 3.1079 |
| CLogS | -4.263 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 246.6 |
| Relative PSA | 0.28804 |
| PolarSurfaceArea | 102.22 |
| Druglikeness | -2.481 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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