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

• ChemBase ID: 291884
• Molecular Formular: C7H4FNOS
• Molecular Mass: 169.1761632
• Monoisotopic Mass: 168.99976297
• SMILES: Fc1cc2c(sc(=O)[nH]2)cc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)s2
• InChI: InChI=1S/C7H4FNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: ZXZUZJTXCUZSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1065678-31-0
• PubChem SID: 180677415
• PubChem CID: 55276375

CALCULATED PROPERTIES

• Acid pKa: 11.037134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1322153
• LogD (pH = 7.4): 2.1321213
• Log P: 2.1322165
• Molar Refractivity: 42.9239 cm^3
• Polarizability: 15.434291 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%