N-[(Z)-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]-1,3-benzothiazol-2-amine
Formula:C24H23N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]-1,3-benzothiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]-1,3-benzothiazol-2-amine |
| MolecularFormula | C24H23N5O3S |
| Smiles | [O-][N+](c1ccc(/C=C(\CC2)/C(N3CCOCC3)=C2/C=N\Nc2nc(cccc3)c3s2)cc1)=O |
| InChI | InChI=1S/C24H23N5O3S/c30-29(31)20-9-5-17(6-10-20)15-18-7-8-19(23(18)28-11-13-32-14-12-28)16-25-27-24-26-21-3-1-2-4-22(21)33-24/h1-6,9-10,15-16H,7-8,11-14H2,(H,26,27) |
| InChIK | XYJAFHDUBGLBSY-UHFFFAOYSA-N |
| TotalMolweight | 461.545 |
| Molweight | 461.545 |
| MonoisotopicMass | 461.15216 |
| CLogP | 5.1308 |
| CLogS | -5.142 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 345.7 |
| Relative PSA | 0.28426 |
| PolarSurfaceArea | 123.81 |
| Druglikeness | -1.7009 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]-1,3-benzothiazol-2-amine | 2 - N-[(Z)-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]-1,3-benzothiazol-2-amine
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