(5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 6182
• Molecular Formular: C11H8F3NOS2
• Molecular Mass: 291.3125296
• Monoisotopic Mass: 290.99994054
• SMILES: [C@@H]1(SC(=NC1=O)S)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C[C@H]1SC(=NC1=O)S)(F)F
• InChI: InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1
• InChIKey: HBYVUUWMCCSRBI-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-5H-1,3-thiazol-4-one
• Synonyms: (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE

Database IDs

• PubChem SID: 160969607; 99445045
• PubChem CID: 23586154

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6484427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4947214
• LogD (pH = 7.4): 2.6511924
• Log P: 3.70619
• Molar Refractivity: 67.0749 cm^3
• Polarizability: 25.098455 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -4.33
• Solubility (Water): 1.36e-02 g/l

DETAILS

DrugBank - DB08574

Drug information: experimental