N-[(E)-(4-chlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
Formula:C14H14N3ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(4-chlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(E)-(4-chlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine |
| MolecularFormula | C14H14N3ClS |
| Smiles | Clc1ccc(/C=N/Nc2nc(CCCC3)c3s2)cc1 |
| InChI | InChI=1S/C14H14ClN3S/c15-11-7-5-10(6-8-11)9-16-18-14-17-12-3-1-2-4-13(12)19-14/h5-9H,1-4H2,(H,17,18) |
| InChIK | ATPZEWMEHIRCTM-UHFFFAOYSA-N |
| TotalMolweight | 291.805 |
| Molweight | 291.805 |
| MonoisotopicMass | 291.059694 |
| CLogP | 6.3652 |
| CLogS | -4.844 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 220.9 |
| Relative PSA | 0.24581 |
| PolarSurfaceArea | 65.52 |
| Druglikeness | -1.0773 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(E)-(4-chlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine | 2 - N-[(E)-(4-chlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
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