(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile
Formula:C26H22N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile |
| MolecularFormula | C26H22N4O3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\C(CC/C1=C\c2cc([N+]([O-])=O)ccc2)=C1N1CCOCC1 |
| InChI | InChI=1S/C26H22N4O3S/c27-17-21(26-28-23-6-1-2-7-24(23)34-26)16-20-9-8-19(25(20)29-10-12-33-13-11-29)14-18-4-3-5-22(15-18)30(31)32/h1-7,14-16H,8-13H2 |
| InChIK | ZABSYIPSRRDTNB-UHFFFAOYSA-N |
| TotalMolweight | 470.552 |
| Molweight | 470.552 |
| MonoisotopicMass | 470.141261 |
| CLogP | 2.7095 |
| CLogS | -4.939 |
| H Acceptors | 7 |
| TotalSurfaceArea | 355.9 |
| Relative PSA | 0.24968 |
| PolarSurfaceArea | 123.21 |
| Druglikeness | -7.2572 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile
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