3-[[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
Formula:C19H12N3O4BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate is a drug-like molecule.
| MolName | 3-[[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate |
| MolecularFormula | C19H12N3O4BrClS |
| Smiles | [O-]C(c1cccc(CN(C(Cl)=C(/C=N\NC(c(cc2)ccc2Br)=O)S2)C2=O)c1)=O |
| InChI | InChI=1S/C19H13BrClN3O4S/c20-14-6-4-12(5-7-14)17(25)23-22-9-15-16(21)24(19(28)29-15)10-11-2-1-3-13(8-11)18(26)27/h1-9H,10H2,(H,23,25)(H,26,27)/p-1 |
| InChIK | RZKXRQOWZVQPCC-UHFFFAOYSA-M |
| TotalMolweight | 493.744 |
| Molweight | 493.744 |
| MonoisotopicMass | 491.94204 |
| CLogP | 1.7062 |
| CLogS | -6.175 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 315.04 |
| Relative PSA | 0.3092 |
| PolarSurfaceArea | 127.2 |
| Druglikeness | 5.666 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate | 2 - 3-[[5-[(Z)-[(4-bromobenzoyl)hydrazinylidene]methyl]-4-chloro-2-oxo-1,3-thiazol-3-yl]methyl]benzoate
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