ethyl 5-iodo-1,3-thiazole-4-carboxylate

• ChemBase ID: 290164
• Molecular Formular: C6H6INO2S
• Molecular Mass: 283.08681
• Monoisotopic Mass: 282.91639744
• SMILES: O=C(c1c(I)scn1)OCC
• Canonical SMILES: CCOC(=O)c1ncsc1I
• InChI: InChI=1S/C6H6INO2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3
• InChIKey: XMDZWPSEQYJMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-iodo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-iodo-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 5-iodothiazole-4-carboxylate

Database IDs

• CAS Number: 900530-64-5
• MDL Number: MFCD18910293
• PubChem SID: 180675695
• PubChem CID: 59705069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2731142
• LogD (pH = 7.4): 2.2731142
• Log P: 2.2731142
• Molar Refractivity: 50.1907 cm^3
• Polarizability: 19.972149 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%