3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-nitrochromen-2-one
Formula:C19H11N4O4BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-nitrochromen-2-one is not a drug-like molecule.
| MolName | 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-nitrochromen-2-one |
| MolecularFormula | C19H11N4O4BrS |
| Smiles | [O-][N+](c(cc1)cc(C=C2c3cnc(N/N=C\c(cc4)ccc4Br)s3)c1OC2=O)=O |
| InChI | InChI=1S/C19H11BrN4O4S/c20-13-3-1-11(2-4-13)9-22-23-19-21-10-17(29-19)15-8-12-7-14(24(26)27)5-6-16(12)28-18(15)25/h1-10H,(H,21,23) |
| InChIK | BXWVLSUAZNCQIA-UHFFFAOYSA-N |
| TotalMolweight | 471.29 |
| Molweight | 471.29 |
| MonoisotopicMass | 469.968437 |
| CLogP | 5.2746 |
| CLogS | -5.997 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 304.96 |
| Relative PSA | 0.35336 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -2.9522 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| 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 - 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-nitrochromen-2-one | 2 - 3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-nitrochromen-2-one
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