N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-4-nitrobenzamide
Formula:C18H12N4O4BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C18H12N4O4BrClS |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\C(SC(N1Cc(cc2)ccc2Br)=O)=C1Cl)=O)=O |
| InChI | InChI=1S/C18H12BrClN4O4S/c19-13-5-1-11(2-6-13)10-23-16(20)15(29-18(23)26)9-21-22-17(25)12-3-7-14(8-4-12)24(27)28/h1-9H,10H2,(H,22,25) |
| InChIK | XXCKWCSFLJLZFU-UHFFFAOYSA-N |
| TotalMolweight | 495.74 |
| Molweight | 495.74 |
| MonoisotopicMass | 493.945114 |
| CLogP | 3.3755 |
| CLogS | -6.622 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 313.43 |
| Relative PSA | 0.32068 |
| PolarSurfaceArea | 132.89 |
| Druglikeness | 0.55528 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-4-nitrobenzamide | 2 - N-[(Z)-[3-[(4-bromophenyl)methyl]-4-chloro-2-oxo-1,3-thiazol-5-yl]methylideneamino]-4-nitrobenzamide
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