(2E)-N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
Formula:C16H10N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide is a drug-like molecule.
| MolName | (2E)-N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide |
| MolecularFormula | C16H10N4O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=N\Nc(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H10N4O2S/c17-8-12(16-18-11-3-1-2-4-15(11)23-16)20-19-10-5-6-13-14(7-10)22-9-21-13/h1-7,19H,9H2 |
| InChIK | UGWBXMJOJVBOIL-UHFFFAOYSA-N |
| TotalMolweight | 322.347 |
| Molweight | 322.347 |
| MonoisotopicMass | 322.052446 |
| CLogP | 4.143 |
| CLogS | -4.632 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 238.72 |
| Relative PSA | 0.36805 |
| PolarSurfaceArea | 107.77 |
| Druglikeness | -2.044 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2E)-N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide | 2 - (2E)-N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off