2-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
Formula:C23H17N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C23H17N3O3S2 |
| Smiles | OC(c1c(/C=N\NC(c2ccc(CSc3nc(cccc4)c4s3)cc2)=O)cccc1)=O |
| InChI | InChI=1S/C23H17N3O3S2/c27-21(26-24-13-17-5-1-2-6-18(17)22(28)29)16-11-9-15(10-12-16)14-30-23-25-19-7-3-4-8-20(19)31-23/h1-13H,14H2,(H,26,27)(H,28,29) |
| InChIK | LUCCDFYNQZOIES-UHFFFAOYSA-N |
| TotalMolweight | 447.538 |
| Molweight | 447.538 |
| MonoisotopicMass | 447.071132 |
| CLogP | 5.15 |
| CLogS | -6.999 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 331.4 |
| Relative PSA | 0.33485 |
| PolarSurfaceArea | 145.19 |
| Druglikeness | 4.4804 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
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