(5R)-2-[(2-fluorophenyl)amino]-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 6373
• Molecular Formular: C12H13FN2OS
• Molecular Mass: 252.3078232
• Monoisotopic Mass: 252.07326227
• SMILES: c1ccc(c(c1)NC1=NC(=O)[C@H](S1)C(C)C)F
• Canonical SMILES: CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C
• InChI: InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
• InChIKey: OJJBBNIYQKFZDK-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-[(2-fluorophenyl)amino]-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5R)-2-[(2-fluorophenyl)amino]-5-isopropyl-5H-1,3-thiazol-4-one
• Synonyms: (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one

Database IDs

• PubChem SID: 162103447
• PubChem CID: 23644575

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7757816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9384952
• LogD (pH = 7.4): 1.5016508
• Log P: 3.123
• Molar Refractivity: 67.5577 cm^3
• Polarizability: 25.36024 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -3.45
• Solubility (Water): 8.91e-02 g/l

DETAILS

DrugBank - DB08771

Drug information: experimental