Mol Weight - 236.089
Smiles - CCOC(c1csc(Br)n1)=O
InChI - CNHISCQPKKGDPO-UHFFFAOYSA-N
InChIKey - InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
| Property Name | Property Value |
| Mol Name | Ethyl 2-bromothiazole-4-carboxylate |
| Molweight | 236.089 |
| Monoisotopic Mass | 234.93026 |
| Clogp | 2.0829 |
| Clogs | -2.517 |
| H Acceptors | 3 |
| Total Surface Area | 140.36 |
| Relative Psa | 0.38736 |
| Polar Surface Area | 67.43 |
| Druglikeness | -3.3945 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.72727 |
| Molecular Flexibility | 0.36324 |
| Molecular Complexity | 0.71107 |
| Fragments | 1 |
| Non H Atoms | 11 |
| Non Ch Atoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bonds | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3 Atoms | 3 |
| Aromatic Nitrogens | 1 |
| Smiles | CCOC(c1csc(Br)n1)=O |
| InChIKey | InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3 |
| InChI | CNHISCQPKKGDPO-UHFFFAOYSA-N |
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1 — Ethyl 2-bromothiazole-4-carboxylate | 2 — Ethyl 2-bromothiazole-4-carboxylate