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

• ChemBase ID: 79922
• Molecular Formular: C5H3Cl2NO2S
• Molecular Mass: 212.05382
• Monoisotopic Mass: 210.9261547
• SMILES: n1c(c(c(s1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nsc(c1Cl)Cl
• InChI: InChI=1S/C5H3Cl2NO2S/c1-10-5(9)3-2(6)4(7)11-8-3/h1H3
• InChIKey: CICHVVTYUVANBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166668-76-4
• MDL Number: MFCD00218664
• PubChem SID: 162044685
• PubChem CID: 1244566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5062718
• LogD (pH = 7.4): 2.5062718
• Log P: 2.5062718
• Molar Refractivity: 42.4218 cm^3
• Polarizability: 16.775755 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true