2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C17H12N3OF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C17H12N3OF3S2 |
| Smiles | O=C(CSc1nc(cccc2)c2s1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C17H12F3N3OS2/c18-17(19,20)12-6-2-1-5-11(12)9-21-23-15(24)10-25-16-22-13-7-3-4-8-14(13)26-16/h1-9H,10H2,(H,23,24) |
| InChIK | BNQMQMAMLOJXEZ-UHFFFAOYSA-N |
| TotalMolweight | 395.428 |
| Molweight | 395.428 |
| MonoisotopicMass | 395.037386 |
| CLogP | 4.7646 |
| CLogS | -5.877 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 277 |
| Relative PSA | 0.30625 |
| PolarSurfaceArea | 107.89 |
| Druglikeness | -2.3972 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
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