N-[5-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
Formula:C18H12N6O4Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[5-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[5-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide |
| MolecularFormula | C18H12N6O4Cl2S |
| Smiles | [O-][N+](c(cc1)ccc1C(Nc1nnc(CC(N/N=C\c(ccc(Cl)c2)c2Cl)=O)s1)=O)=O |
| InChI | InChI=1S/C18H12Cl2N6O4S/c19-12-4-1-11(14(20)7-12)9-21-23-15(27)8-16-24-25-18(31-16)22-17(28)10-2-5-13(6-3-10)26(29)30/h1-7,9H,8H2,(H,23,27)(H,22,25,28) |
| InChIK | ALNHGPRERPBGPV-UHFFFAOYSA-N |
| TotalMolweight | 479.303 |
| Molweight | 479.303 |
| MonoisotopicMass | 478.001778 |
| CLogP | 3.4806 |
| CLogS | -6.337 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 337.69 |
| Relative PSA | 0.39453 |
| PolarSurfaceArea | 170.4 |
| Druglikeness | 1.4429 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[5-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide | 2 - N-[5-[2-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
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