2-chloro-5-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C19H14N3O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-chloro-5-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C19H14N3O3ClS |
| Smiles | OC(c(cc(cc1)-c2ccc(/C=N\NC(Nc3ccccc3)=S)o2)c1Cl)=O |
| InChI | InChI=1S/C19H14ClN3O3S/c20-16-8-6-12(10-15(16)18(24)25)17-9-7-14(26-17)11-21-23-19(27)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,27) |
| InChIK | HPANKOAMAZQKDA-UHFFFAOYSA-N |
| TotalMolweight | 399.857 |
| Molweight | 399.857 |
| MonoisotopicMass | 399.044439 |
| CLogP | 4.6222 |
| CLogS | -6.53 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 302.38 |
| Relative PSA | 0.33957 |
| PolarSurfaceArea | 118.95 |
| Druglikeness | 4.4724 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-chloro-5-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
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