4-[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
Formula:C23H15NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid |
| MolecularFormula | C23H15NO3S |
| Smiles | OC(c1ccc(/C=C(/C(c2ccccc2)=O)\c2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C23H15NO3S/c25-21(16-6-2-1-3-7-16)18(14-15-10-12-17(13-11-15)23(26)27)22-24-19-8-4-5-9-20(19)28-22/h1-14H,(H,26,27) |
| InChIK | TYPSIOJRJPUDHA-UHFFFAOYSA-N |
| TotalMolweight | 385.442 |
| Molweight | 385.442 |
| MonoisotopicMass | 385.077264 |
| CLogP | 4.1329 |
| CLogS | -5.074 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 288.64 |
| Relative PSA | 0.24428 |
| PolarSurfaceArea | 95.5 |
| Druglikeness | 2.1878 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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