N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
Formula:C17H12N3OBrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C17H12N3OBrS |
| Smiles | C#CCOc(cc1)c(/C=N\Nc2nc(cccc3)c3s2)cc1Br |
| InChI | InChI=1S/C17H12BrN3OS/c1-2-9-22-15-8-7-13(18)10-12(15)11-19-21-17-20-14-5-3-4-6-16(14)23-17/h1,3-8,10-11H,9H2,(H,20,21) |
| InChIK | CHFNBVMJVBGKSY-UHFFFAOYSA-N |
| TotalMolweight | 386.272 |
| Molweight | 386.272 |
| MonoisotopicMass | 384.988443 |
| CLogP | 6.3257 |
| CLogS | -5.592 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 264.74 |
| Relative PSA | 0.24288 |
| PolarSurfaceArea | 74.75 |
| Druglikeness | 0.28951 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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