(E)-3-(1,3-benzothiazol-2-yl)-4-(2,6-dichlorophenyl)but-3-enoic acid
Formula:C17H11NO2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1,3-benzothiazol-2-yl)-4-(2,6-dichlorophenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1,3-benzothiazol-2-yl)-4-(2,6-dichlorophenyl)but-3-enoic acid |
| MolecularFormula | C17H11NO2Cl2S |
| Smiles | OC(C/C(/c1nc(cccc2)c2s1)=C\c(c(Cl)ccc1)c1Cl)=O |
| InChI | InChI=1S/C17H11Cl2NO2S/c18-12-4-3-5-13(19)11(12)8-10(9-16(21)22)17-20-14-6-1-2-7-15(14)23-17/h1-8H,9H2,(H,21,22) |
| InChIK | AGTWBLZRFFLQDV-UHFFFAOYSA-N |
| TotalMolweight | 364.251 |
| Molweight | 364.251 |
| MonoisotopicMass | 362.988753 |
| CLogP | 4.4843 |
| CLogS | -4.962 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 255.73 |
| Relative PSA | 0.22473 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 1.8799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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