5H,6H-imidazo[2,1-b][1,3]thiazole-3-carboxylic acid

• ChemBase ID: 120992
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: c1(n2c(=NCC2)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc2=NCCn12
• InChI: InChI=1S/C6H6N2O2S/c9-5(10)4-3-11-6-7-1-2-8(4)6/h3H,1-2H2,(H,9,10)
• InChIKey: NSSSGANQKFLZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: 5H,6H-imidazo[2,1-b][1,3]thiazole-3-carboxylic acid
• Synonyms: 5,6-dihydroimidazo[2,1-b]thiazole-3-carboxylic acid; 5,6-dihydroimidazo[2,1-b][1,3]thiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09703272
• PubChem SID: 162215345
• PubChem CID: 20983479

CALCULATED PROPERTIES

• Acid pKa: 4.111418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4946892
• LogD (pH = 7.4): -3.463066
• Log P: -0.5542417
• Molar Refractivity: 42.5163 cm^3
• Polarizability: 15.642458 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true