(E)-3-(5-nitrothiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
Formula:C14H13N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-nitrothiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(5-nitrothiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide |
| MolecularFormula | C14H13N3O3S2 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc2nc(CCCC3)c3s2)=O)s1)=O |
| InChI | InChI=1S/C14H13N3O3S2/c18-12(7-5-9-6-8-13(21-9)17(19)20)16-14-15-10-3-1-2-4-11(10)22-14/h5-8H,1-4H2,(H,15,16,18) |
| InChIK | QTANTLJAQKGTHA-UHFFFAOYSA-N |
| TotalMolweight | 335.407 |
| Molweight | 335.407 |
| MonoisotopicMass | 335.039832 |
| CLogP | 3.1892 |
| CLogS | -5.077 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 244.58 |
| Relative PSA | 0.43589 |
| PolarSurfaceArea | 144.29 |
| Druglikeness | -8.4086 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(5-nitrothiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide | 2 - (E)-3-(5-nitrothiophen-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off