1,3-benzothiazol-2-ylmethyl (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate
Formula:C15H10N2O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,3-benzothiazol-2-ylmethyl (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate is a drug-like molecule.
| MolName | 1,3-benzothiazol-2-ylmethyl (E)-3-(5-nitrothiophen-2-yl)prop-2-enoate |
| MolecularFormula | C15H10N2O4S2 |
| Smiles | [O-][N+](c1ccc(/C=C/C(OCc2nc(cccc3)c3s2)=O)s1)=O |
| InChI | InChI=1S/C15H10N2O4S2/c18-15(8-6-10-5-7-14(22-10)17(19)20)21-9-13-16-11-3-1-2-4-12(11)23-13/h1-8H,9H2 |
| InChIK | UXJKJYVVPBJLJE-UHFFFAOYSA-N |
| TotalMolweight | 346.386 |
| Molweight | 346.386 |
| MonoisotopicMass | 346.008198 |
| CLogP | 2.4617 |
| CLogS | -4.334 |
| H Acceptors | 6 |
| TotalSurfaceArea | 249.94 |
| Relative PSA | 0.4207 |
| PolarSurfaceArea | 141.49 |
| Druglikeness | -5.7295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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