N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Formula:C22H16N5O3ClS3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide |
| MolecularFormula | C22H16N5O3ClS3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CSc2nnc(SCc3cccc4ccccc34)s2)=O)c1Cl)=O |
| InChI | InChI=1S/C22H16ClN5O3S3/c23-19-9-8-17(28(30)31)10-16(19)11-24-25-20(29)13-33-22-27-26-21(34-22)32-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,25,29) |
| InChIK | CPRJEGHNAWIEMK-UHFFFAOYSA-N |
| TotalMolweight | 530.052 |
| Molweight | 530.052 |
| MonoisotopicMass | 529.010377 |
| CLogP | 5.2918 |
| CLogS | -9.142 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 376.4 |
| Relative PSA | 0.3818 |
| PolarSurfaceArea | 191.9 |
| Druglikeness | 0.013968 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61765 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide | 2 - N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off