2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid
Formula:C11H8N3O2BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid is a drug-like molecule.
| MolName | 2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid |
| MolecularFormula | C11H8N3O2BrS |
| Smiles | OC(c1csc(N/N=C\c(cc2)ccc2Br)n1)=O |
| InChI | InChI=1S/C11H8BrN3O2S/c12-8-3-1-7(2-4-8)5-13-15-11-14-9(6-18-11)10(16)17/h1-6H,(H,14,15)(H,16,17) |
| InChIK | LODFMBWTHJXJNB-UHFFFAOYSA-N |
| TotalMolweight | 326.174 |
| Molweight | 326.174 |
| MonoisotopicMass | 324.952058 |
| CLogP | 4.5601 |
| CLogS | -3.753 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 206.67 |
| Relative PSA | 0.38922 |
| PolarSurfaceArea | 102.82 |
| Druglikeness | 3.0888 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid | 2 - 2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid
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