2-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 239047
• Molecular Formular: C13H7ClFNOS
• Molecular Mass: 279.7171832
• Monoisotopic Mass: 278.99209075
• SMILES: n1(c(=O)c2c(s1)cccc2)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1sc2c(c1=O)cccc2
• InChI: InChI=1S/C13H7ClFNOS/c14-10-7-8(5-6-11(10)15)16-13(17)9-3-1-2-4-12(9)18-16/h1-7H
• InChIKey: KNZIUIOSXDGDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-(3-chloro-4-fluorophenyl)-1,2-benzothiazol-3-one
• Synonyms: 2-(3-chloro-4-fluorophenyl)-2,3-dihydro-1,2-benzothiazol-3-one

Database IDs

• MDL Number: MFCD03967953
• PubChem SID: 164294957
• PubChem CID: 4989572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9863133
• LogD (pH = 7.4): 3.9863133
• Log P: 3.9863133
• Molar Refractivity: 69.204 cm^3
• Polarizability: 26.853195 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.209

Product Information

• Purity: 95%