4-[(Z)-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C19H15N4O3ClS3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C19H15N4O3ClS3 |
| Smiles | OC(c1ccc(/C=N\NC(CSc2nnc(SCc(cc3)ccc3Cl)s2)=O)cc1)=O |
| InChI | InChI=1S/C19H15ClN4O3S3/c20-15-7-3-13(4-8-15)10-28-18-23-24-19(30-18)29-11-16(25)22-21-9-12-1-5-14(6-2-12)17(26)27/h1-9H,10-11H2,(H,22,25)(H,26,27) |
| InChIK | XTFUMZYZUJTXIX-UHFFFAOYSA-N |
| TotalMolweight | 479.004 |
| Molweight | 479.004 |
| MonoisotopicMass | 477.999478 |
| CLogP | 4.5041 |
| CLogS | -7.089 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 342.23 |
| Relative PSA | 0.40742 |
| PolarSurfaceArea | 183.38 |
| Druglikeness | 4.9447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
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