(E)-3-(1,3-benzothiazol-2-yl)-4-(4-phenoxyphenyl)but-3-enoic acid
Formula:C23H17NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-phenoxyphenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1,3-benzothiazol-2-yl)-4-(4-phenoxyphenyl)but-3-enoic acid |
| MolecularFormula | C23H17NO3S |
| Smiles | OC(C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1Oc1ccccc1)=O |
| InChI | InChI=1S/C23H17NO3S/c25-22(26)15-17(23-24-20-8-4-5-9-21(20)28-23)14-16-10-12-19(13-11-16)27-18-6-2-1-3-7-18/h1-14H,15H2,(H,25,26) |
| InChIK | ZZEFXAJDZCUEPG-UHFFFAOYSA-N |
| TotalMolweight | 387.458 |
| Molweight | 387.458 |
| MonoisotopicMass | 387.092914 |
| CLogP | 4.6679 |
| CLogS | -5.787 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 294.65 |
| Relative PSA | 0.22898 |
| PolarSurfaceArea | 87.66 |
| Druglikeness | 1.8227 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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