3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
Formula:C19H12N3O2BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is not a drug-like molecule.
| MolName | 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one |
| MolecularFormula | C19H12N3O2BrS |
| Smiles | O=C1Oc(cccc2)c2C=C1c1csc(N/N=C\c(cc2)ccc2Br)n1 |
| InChI | InChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-11H,(H,22,23) |
| InChIK | IZLBRKOBYXGVDP-UHFFFAOYSA-N |
| TotalMolweight | 426.293 |
| Molweight | 426.293 |
| MonoisotopicMass | 424.983358 |
| CLogP | 6.3384 |
| CLogS | -5.451 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 281.29 |
| Relative PSA | 0.27495 |
| PolarSurfaceArea | 91.82 |
| Druglikeness | 2.5435 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 - 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one | 2 - 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
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