2-iodo-5-methoxy-1,3-benzothiazole

• ChemBase ID: 292405
• Molecular Formular: C8H6INOS
• Molecular Mass: 291.10881
• Monoisotopic Mass: 290.92148282
• SMILES: COc1cc2c(sc(I)n2)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)I
• InChI: InChI=1S/C8H6INOS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3
• InChIKey: HSYKQDKTTDLAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-iodo-5-methoxy-1,3-benzothiazole
• Synonyms: 2-Iodo-5-methoxybenzo[d]thiazole

Database IDs

• CAS Number: 1175278-06-4
• PubChem SID: 180677936
• PubChem CID: 18966972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0071168
• LogD (pH = 7.4): 3.007125
• Log P: 3.0071251
• Molar Refractivity: 55.8223 cm^3
• Polarizability: 23.429663 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%