N-[(Z)-[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C23H19N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C23H19N4O4ClS |
| Smiles | [O-][N+](c(cc1)cc(/C=N\Nc2nc(cccc3)c3s2)c1OCCCOc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C23H19ClN4O4S/c24-17-6-9-19(10-7-17)31-12-3-13-32-21-11-8-18(28(29)30)14-16(21)15-25-27-23-26-20-4-1-2-5-22(20)33-23/h1-2,4-11,14-15H,3,12-13H2,(H,26,27) |
| InChIK | FLLZLLMUNVMMRO-UHFFFAOYSA-N |
| TotalMolweight | 482.947 |
| Molweight | 482.947 |
| MonoisotopicMass | 482.081553 |
| CLogP | 6.9667 |
| CLogS | -6.85 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 358.67 |
| Relative PSA | 0.29197 |
| PolarSurfaceArea | 129.8 |
| Druglikeness | -3.3375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-amine
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