2-[(E)-1-(benzotriazol-1-yl)-2-phenylethenyl]-1,3-benzothiazole
Formula:C21H14N4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(E)-1-(benzotriazol-1-yl)-2-phenylethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-1-(benzotriazol-1-yl)-2-phenylethenyl]-1,3-benzothiazole |
| MolecularFormula | C21H14N4S |
| Smiles | C(c1ccccc1)=C(\c1nc(cccc2)c2s1)/n1nnc2c1cccc2 |
| InChI | InChI=1S/C21H14N4S/c1-2-8-15(9-3-1)14-19(21-22-17-11-5-7-13-20(17)26-21)25-18-12-6-4-10-16(18)23-24-25/h1-14H |
| InChIK | BPWYYIYUOFWMRU-UHFFFAOYSA-N |
| TotalMolweight | 354.436 |
| Molweight | 354.436 |
| MonoisotopicMass | 354.093916 |
| CLogP | 4.5708 |
| CLogS | -6.085 |
| H Acceptors | 4 |
| TotalSurfaceArea | 268.11 |
| Relative PSA | 0.22431 |
| PolarSurfaceArea | 71.84 |
| Druglikeness | -1.5671 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42308 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-[(E)-1-(benzotriazol-1-yl)-2-phenylethenyl]-1,3-benzothiazole | 2 - 2-[(E)-1-(benzotriazol-1-yl)-2-phenylethenyl]-1,3-benzothiazole
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