ethyl 2,5-dichloro-1,3-thiazole-4-carboxylate

• ChemBase ID: 117522
• Molecular Formular: C6H5Cl2NO2S
• Molecular Mass: 226.0804
• Monoisotopic Mass: 224.94180477
• SMILES: c1(c(sc(n1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3
• InChIKey: RVQIIQNBWNEWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dichloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2,5-dichloro-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2,5-dichloro-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 135925-33-6
• MDL Number: MFCD16615250
• PubChem SID: 162102292
• PubChem CID: 15091386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8622289
• LogD (pH = 7.4): 2.8622289
• Log P: 2.8622289
• Molar Refractivity: 46.6589 cm^3
• Polarizability: 18.61806 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.964

Product Information

• Purity: 95+%