5-methoxy-1,3-benzothiazole

• ChemBase ID: 238392
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: n1c2cc(ccc2sc1)OC
• Canonical SMILES: COc1ccc2c(c1)ncs2
• InChI: InChI=1S/C8H7NOS/c1-10-6-2-3-8-7(4-6)9-5-11-8/h2-5H,1H3
• InChIKey: PNJKZDLZKILFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 5-methoxy-1,3-benzothiazole
• Synonyms: 5-methoxy-1,3-benzothiazole; 5-Methoxybenzo[d]thiazole

Database IDs

• CAS Number: 2942-14-5
• MDL Number: MFCD06659660
• PubChem SID: 164294302
• PubChem CID: 12422200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9553386
• LogD (pH = 7.4): 1.9557947
• Log P: 1.9558005
• Molar Refractivity: 43.5919 cm^3
• Polarizability: 18.133669 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%; 95+%