N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-hydroxybutanamide
Formula:C18H16N4O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-hydroxybutanamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-hydroxybutanamide |
| MolecularFormula | C18H16N4O4S2 |
| Smiles | [O-][N+](c(cc(/C=N\NC(CCCO)=O)cc1)c1Sc1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C18H16N4O4S2/c23-9-3-6-17(24)21-19-11-12-7-8-16(14(10-12)22(25)26)28-18-20-13-4-1-2-5-15(13)27-18/h1-2,4-5,7-8,10-11,23H,3,6,9H2,(H,21,24) |
| InChIK | RQYYXSWYRCCBKM-UHFFFAOYSA-N |
| TotalMolweight | 416.481 |
| Molweight | 416.481 |
| MonoisotopicMass | 416.061296 |
| CLogP | 3.1413 |
| CLogS | -5.666 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 305.08 |
| Relative PSA | 0.42071 |
| PolarSurfaceArea | 173.94 |
| Druglikeness | -6.2173 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-hydroxybutanamide | 2 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-hydroxybutanamide
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