5-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
Formula:C19H12N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid is not a drug-like molecule.
| MolName | 5-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid |
| MolecularFormula | C19H12N3O3ClS |
| Smiles | OC(c(cc(cc1)-c2ccc(/C=N\Nc3nc(cccc4)c4s3)o2)c1Cl)=O |
| InChI | InChI=1S/C19H12ClN3O3S/c20-14-7-5-11(9-13(14)18(24)25)16-8-6-12(26-16)10-21-23-19-22-15-3-1-2-4-17(15)27-19/h1-10H,(H,22,23)(H,24,25) |
| InChIK | HKJFLUKAWJKNNP-UHFFFAOYSA-N |
| TotalMolweight | 397.841 |
| Molweight | 397.841 |
| MonoisotopicMass | 397.028789 |
| CLogP | 6.5029 |
| CLogS | -6.325 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 287.51 |
| Relative PSA | 0.32886 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | 4.6267 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid | 2 - 5-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
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