3-[[(Z)-(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
Formula:C17H13N4O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[(Z)-(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is a drug-like molecule.
| MolName | 3-[[(Z)-(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile |
| MolecularFormula | C17H13N4O2ClS |
| Smiles | N#CCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C17H13ClN4O2S/c18-15-8-3-1-6-13(15)12-20-22(11-5-10-19)17-14-7-2-4-9-16(14)25(23,24)21-17/h1-4,6-9,12H,5,11H2 |
| InChIK | PFRIJCXNVAFBTI-UHFFFAOYSA-N |
| TotalMolweight | 372.835 |
| Molweight | 372.835 |
| MonoisotopicMass | 372.044773 |
| CLogP | 3.5888 |
| CLogS | -4.676 |
| H Acceptors | 6 |
| TotalSurfaceArea | 270.78 |
| Relative PSA | 0.25375 |
| PolarSurfaceArea | 94.27 |
| Druglikeness | -2.1706 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[[(Z)-(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile | 2 - 3-[[(Z)-(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
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