4-[(Z)-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
Formula:C19H16N4O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C19H16N4O3S3 |
| Smiles | OC(c1ccc(/C=N\NC(CSc2nnc(SCc3ccccc3)s2)=O)cc1)=O |
| InChI | InChI=1S/C19H16N4O3S3/c24-16(21-20-10-13-6-8-15(9-7-13)17(25)26)12-28-19-23-22-18(29-19)27-11-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,24)(H,25,26) |
| InChIK | JROLTTLPXGHFBL-UHFFFAOYSA-N |
| TotalMolweight | 444.559 |
| Molweight | 444.559 |
| MonoisotopicMass | 444.038451 |
| CLogP | 3.8981 |
| CLogS | -6.353 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 326.81 |
| Relative PSA | 0.42664 |
| PolarSurfaceArea | 183.38 |
| Druglikeness | 4.9101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
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