N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 232502
• Molecular Formular: C16H16BrClN2O2S
• Molecular Mass: 415.73244
• Monoisotopic Mass: 413.98043844
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)N(C(=O)CCl)CC1OCCC1
• Canonical SMILES: ClCC(=O)N(c1scc(n1)c1ccc(cc1)Br)CC1CCCO1
• InChI: InChI=1S/C16H16BrClN2O2S/c17-12-5-3-11(4-6-12)14-10-23-16(19-14)20(15(21)8-18)9-13-2-1-7-22-13/h3-6,10,13H,1-2,7-9H2
• InChIKey: LOHOLQFZOCSRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(tetrahydrofuran-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD04614714
• PubChem SID: 164288412
• PubChem CID: 3795365

CALCULATED PROPERTIES

• Acid pKa: 16.44952
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.175826
• LogD (pH = 7.4): 4.175826
• Log P: 4.175826
• Molar Refractivity: 94.1135 cm^3
• Polarizability: 37.76806 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.274

Product Information

• Purity: 95%