(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-chloro-3-nitrophenyl)prop-2-enenitrile
Formula:C16H8N3O2ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-chloro-3-nitrophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-chloro-3-nitrophenyl)prop-2-enenitrile |
| MolecularFormula | C16H8N3O2ClS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)cc([N+]([O-])=O)c1Cl |
| InChI | InChI=1S/C16H8ClN3O2S2/c17-12-6-5-10(8-14(12)20(21)22)7-11(9-18)23-16-19-13-3-1-2-4-15(13)24-16/h1-8H |
| InChIK | GIUQHEMECJEGNC-UHFFFAOYSA-N |
| TotalMolweight | 373.844 |
| Molweight | 373.844 |
| MonoisotopicMass | 372.974644 |
| CLogP | 4.071 |
| CLogS | -6.706 |
| H Acceptors | 5 |
| TotalSurfaceArea | 265.32 |
| Relative PSA | 0.34977 |
| PolarSurfaceArea | 136.04 |
| Druglikeness | -8.5175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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