(E)-3-(1,3-benzothiazol-2-yl)-4-(2-iodophenyl)but-3-enoic acid
Formula:C17H12NO2IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-iodophenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1,3-benzothiazol-2-yl)-4-(2-iodophenyl)but-3-enoic acid |
| MolecularFormula | C17H12NO2IS |
| Smiles | OC(C/C(/c1nc(cccc2)c2s1)=C\c(cccc1)c1I)=O |
| InChI | InChI=1S/C17H12INO2S/c18-13-6-2-1-5-11(13)9-12(10-16(20)21)17-19-14-7-3-4-8-15(14)22-17/h1-9H,10H2,(H,20,21) |
| InChIK | ZPMWGEMMDPIAIU-UHFFFAOYSA-N |
| TotalMolweight | 421.253 |
| Molweight | 421.253 |
| MonoisotopicMass | 420.963347 |
| CLogP | 3.7094 |
| CLogS | -4.506 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 251.17 |
| Relative PSA | 0.22881 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 2.3256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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