ethyl 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 82514
• Molecular Formular: C10H9Cl2N3O2S
• Molecular Mass: 306.16836
• Monoisotopic Mass: 304.9792529
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3O2S/c1-2-17-10(16)6-4-18-7(14-6)3-15-5-13-8(11)9(15)12/h4-5H,2-3H2,1H3
• InChIKey: DNYYFIVLIFBMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 175202-20-7
• MDL Number: MFCD00085066
• PubChem SID: 162069633
• PubChem CID: 2778675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2228496
• LogD (pH = 7.4): 2.2242785
• Log P: 2.2242966
• Molar Refractivity: 70.1314 cm^3
• Polarizability: 26.683088 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true