2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]acetamide
Formula:C16H11N3OBrFS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]acetamide |
| MolecularFormula | C16H11N3OBrFS2 |
| Smiles | O=C(CSc1nc(cccc2)c2s1)N/N=C\c(cc(cc1)Br)c1F |
| InChI | InChI=1S/C16H11BrFN3OS2/c17-11-5-6-12(18)10(7-11)8-19-21-15(22)9-23-16-20-13-3-1-2-4-14(13)24-16/h1-8H,9H2,(H,21,22) |
| InChIK | FGLBAUWQYQBCSO-UHFFFAOYSA-N |
| TotalMolweight | 424.317 |
| Molweight | 424.317 |
| MonoisotopicMass | 422.951091 |
| CLogP | 4.7423 |
| CLogS | -6.247 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 272.52 |
| Relative PSA | 0.31128 |
| PolarSurfaceArea | 107.89 |
| Druglikeness | 1.6628 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]acetamide
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