1,3-benzothiazol-2-yl (Z)-N-anilinobenzenecarboximidothioate
Formula:C20H15N3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
1,3-benzothiazol-2-yl (Z)-N-anilinobenzenecarboximidothioate is not a drug-like molecule.
| MolName | 1,3-benzothiazol-2-yl (Z)-N-anilinobenzenecarboximidothioate |
| MolecularFormula | C20H15N3S2 |
| Smiles | c(cc1)ccc1/C(/Sc1nc(cccc2)c2s1)=N/Nc1ccccc1 |
| InChI | InChI=1S/C20H15N3S2/c1-3-9-15(10-4-1)19(23-22-16-11-5-2-6-12-16)25-20-21-17-13-7-8-14-18(17)24-20/h1-14,22H |
| InChIK | WVUDQYRKYHZYIW-UHFFFAOYSA-N |
| TotalMolweight | 361.492 |
| Molweight | 361.492 |
| MonoisotopicMass | 361.070737 |
| CLogP | 6.76 |
| CLogS | -6.318 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 274 |
| Relative PSA | 0.26201 |
| PolarSurfaceArea | 90.82 |
| Druglikeness | 2.2824 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| 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 |
| StereoCon |
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