6-chloro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
Formula:C19H11N4O4ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
6-chloro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is not a drug-like molecule.
| MolName | 6-chloro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one |
| MolecularFormula | C19H11N4O4ClS |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(C3=Cc(cc(cc4)Cl)c4OC3=O)cs2)cc1)=O |
| InChI | InChI=1S/C19H11ClN4O4S/c20-13-3-6-17-12(7-13)8-15(18(25)28-17)16-10-29-19(22-16)23-21-9-11-1-4-14(5-2-11)24(26)27/h1-10H,(H,22,23) |
| InChIK | SYXTVAYBJGTBBP-UHFFFAOYSA-N |
| TotalMolweight | 426.839 |
| Molweight | 426.839 |
| MonoisotopicMass | 426.018953 |
| CLogP | 5.1272 |
| CLogS | -5.813 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.75 |
| Relative PSA | 0.35712 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -0.6284 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-chloro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one | 2 - 6-chloro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
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