2-[6-(adamantan-1-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid

• ChemBase ID: 252074
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c12n(cc(n1)C13CC4CC(C3)CC(C1)C4)c(CC(=O)O)cs2
• Canonical SMILES: OC(=O)Cc1csc2n1cc(n2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H20N2O2S/c20-15(21)4-13-9-22-16-18-14(8-19(13)16)17-5-10-1-11(6-17)3-12(2-10)7-17/h8-12H,1-7H2,(H,20,21)
• InChIKey: LZOBCYHJUWYOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(adamantan-1-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid
• IUPAC Traditional name: [6-(adamantan-1-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid
• Synonyms: [6-(1-adamantyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD06810894
• PubChem SID: 164307984
• PubChem CID: 16227089

CALCULATED PROPERTIES

• Acid pKa: 3.7260995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.686268
• LogD (pH = 7.4): -0.049041793
• Log P: 2.2901819
• Molar Refractivity: 95.0336 cm^3
• Polarizability: 32.351463 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%