N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-fluorobenzamide
Formula:C21H13N4O3FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-fluorobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-fluorobenzamide |
| MolecularFormula | C21H13N4O3FS2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc1)ccc1F)=O)cc1)c1Sc1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C21H13FN4O3S2/c22-15-8-6-14(7-9-15)20(27)25-23-12-13-5-10-19(17(11-13)26(28)29)31-21-24-16-3-1-2-4-18(16)30-21/h1-12H,(H,25,27) |
| InChIK | CZJIRZBAGNAKDG-UHFFFAOYSA-N |
| TotalMolweight | 452.489 |
| Molweight | 452.489 |
| MonoisotopicMass | 452.041309 |
| CLogP | 4.7038 |
| CLogS | -7.117 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.56 |
| Relative PSA | 0.35619 |
| PolarSurfaceArea | 153.71 |
| Druglikeness | -1.8517 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-fluorobenzamide | 2 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-fluorobenzamide
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