5-methoxy-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 292403
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: COc1cc2c(sc(=O)[nH]2)cc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)s2
• InChI: InChI=1S/C8H7NO2S/c1-11-5-2-3-7-6(4-5)9-8(10)12-7/h2-4H,1H3,(H,9,10)
• InChIKey: STFOYVOEMLDYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 5-methoxy-3H-1,3-benzothiazol-2-one
• Synonyms: 5-Methoxybenzo[d]thiazol-2(3H)-one

Database IDs

• CAS Number: 15193-51-8
• PubChem SID: 180677934
• PubChem CID: 27132

CALCULATED PROPERTIES

• Acid pKa: 11.087619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8318422
• LogD (pH = 7.4): 1.8317585
• Log P: 1.8318431
• Molar Refractivity: 49.1707 cm^3
• Polarizability: 18.238295 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%