N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C20H13N4O2ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C20H13N4O2ClS2 |
| Smiles | [O-][N+](c(cc(/C=N\Nc1nc(cccc2)c2s1)cc1)c1Sc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C20H13ClN4O2S2/c21-14-6-8-15(9-7-14)28-19-10-5-13(11-17(19)25(26)27)12-22-24-20-23-16-3-1-2-4-18(16)29-20/h1-12H,(H,23,24) |
| InChIK | PFOIQZHRODKDDQ-UHFFFAOYSA-N |
| TotalMolweight | 440.934 |
| Molweight | 440.934 |
| MonoisotopicMass | 440.016843 |
| CLogP | 6.9784 |
| CLogS | -7.098 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 314.88 |
| Relative PSA | 0.3246 |
| PolarSurfaceArea | 136.64 |
| Druglikeness | -2.716 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine
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