6-bromo-3-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
Formula:C19H11N3O2BrClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
6-bromo-3-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is not a drug-like molecule.
| MolName | 6-bromo-3-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one |
| MolecularFormula | C19H11N3O2BrClS |
| Smiles | O=C1Oc(ccc(Br)c2)c2C=C1c1csc(N/N=C\c(cc2)ccc2Cl)n1 |
| InChI | InChI=1S/C19H11BrClN3O2S/c20-13-3-6-17-12(7-13)8-15(18(25)26-17)16-10-27-19(23-16)24-22-9-11-1-4-14(21)5-2-11/h1-10H,(H,23,24) |
| InChIK | LWUGDHUDLKCRNQ-UHFFFAOYSA-N |
| TotalMolweight | 460.738 |
| Molweight | 460.738 |
| MonoisotopicMass | 458.944385 |
| CLogP | 6.9444 |
| CLogS | -6.187 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.71 |
| Relative PSA | 0.26066 |
| PolarSurfaceArea | 91.82 |
| Druglikeness | 2.5996 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 6-bromo-3-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one | 2 - 6-bromo-3-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
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