2,2,2-trifluoroethyl N-(4-{imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)carbamate

• ChemBase ID: 264711
• Molecular Formular: C14H10F3N3O2S
• Molecular Mass: 341.3083096
• Monoisotopic Mass: 341.04458224
• SMILES: c12nc(cn1ccs2)c1ccc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2n(c1)ccs2)OCC(F)(F)F
• InChI: InChI=1S/C14H10F3N3O2S/c15-14(16,17)8-22-13(21)18-10-3-1-9(2-4-10)11-7-20-5-6-23-12(20)19-11/h1-7H,8H2,(H,18,21)
• InChIKey: PCXZXUOFJDXKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-{imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-{imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-{imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)carbamate

Database IDs

• MDL Number: MFCD18089374
• PubChem SID: 164320621
• PubChem CID: 50989386

CALCULATED PROPERTIES

• Acid pKa: 12.857481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8485003
• LogD (pH = 7.4): 3.8533366
• Log P: 3.8534
• Molar Refractivity: 90.2133 cm^3
• Polarizability: 29.684967 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.662

Product Information

• Purity: 95%