(E)-3-(2-chlorophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
Formula:C12H8N3O3ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C12H8N3O3ClS |
| Smiles | [O-][N+](c1cnc(NC(/C=C/c(cccc2)c2Cl)=O)s1)=O |
| InChI | InChI=1S/C12H8ClN3O3S/c13-9-4-2-1-3-8(9)5-6-10(17)15-12-14-7-11(20-12)16(18)19/h1-7H,(H,14,15,17) |
| InChIK | JAXHUGGTWMRDQZ-UHFFFAOYSA-N |
| TotalMolweight | 309.733 |
| Molweight | 309.733 |
| MonoisotopicMass | 308.997489 |
| CLogP | 2.6356 |
| CLogS | -4.577 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 222.52 |
| Relative PSA | 0.38761 |
| PolarSurfaceArea | 116.05 |
| Druglikeness | -4.8196 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! thiazol-2-ylamine |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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