(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 4961
• Molecular Formular: C13H12F4N2OS
• Molecular Mass: 320.3057928
• Monoisotopic Mass: 320.06064689
• SMILES: FC(F)(F)[C@@]1(C(=O)N=C(S1)N[C@@H](C)c1c(F)cccc1)C
• Canonical SMILES: O=C1N=C(S[C@]1(C)C(F)(F)F)N[C@H](c1ccccc1F)C
• InChI: InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
• InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one
• Synonyms: (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

Database IDs

• PubChem SID: 160968393; 99443781
• PubChem CID: 16105493

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5011384
• LogD (pH = 7.4): 3.5011384
• Log P: 3.5011384
• Molar Refractivity: 71.4499 cm^3
• Polarizability: 26.65557 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.31
• LOG S: -4.39
• Solubility (Water): 1.31e-02 g/l

DETAILS

DrugBank - DB07310

Drug information: experimental