2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid

• ChemBase ID: 5712
• Molecular Formular: C16H12BrF2NO3S
• Molecular Mass: 416.2371864
• Monoisotopic Mass: 414.96893269
• SMILES: c1c(c(ccc1F)C(=S)NCc1ccc(Br)cc1F)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(cc1F)Br
• InChI: InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
• InChIKey: JCZUIWYXULSXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid
• IUPAC Traditional name: 2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxyacetic acid
• Synonyms: IDD594

Database IDs

• PubChem SID: 160969139; 99444555
• PubChem CID: 4369325

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2980003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8516202
• LogD (pH = 7.4): 0.6098337
• Log P: 4.0363736
• Molar Refractivity: 93.24 cm^3
• Polarizability: 35.170666 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.96
• LOG S: -5.79
• Solubility (Water): 6.80e-04 g/l

DETAILS

DrugBank - DB08084

Drug information: experimental