[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
Formula:C21H13N3O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate is a drug-like molecule.
| MolName | [(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate |
| MolecularFormula | C21H13N3O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=N\OC(Cc1cccc2ccccc12)=O |
| InChI | InChI=1S/C21H13N3O2S/c22-13-18(21-23-17-10-3-4-11-19(17)27-21)24-26-20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12H2 |
| InChIK | GGSHTAZOPJPRPM-UHFFFAOYSA-N |
| TotalMolweight | 371.419 |
| Molweight | 371.419 |
| MonoisotopicMass | 371.072847 |
| CLogP | 4.3013 |
| CLogS | -6.114 |
| H Acceptors | 5 |
| TotalSurfaceArea | 283.11 |
| Relative PSA | 0.2806 |
| PolarSurfaceArea | 103.58 |
| Druglikeness | -6.4229 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate | 2 - [(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
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