2-({5-formylimidazo[2,1-b][1,3]thiazol-6-yl}sulfanyl)acetic acid

• ChemBase ID: 122731
• Molecular Formular: C8H6N2O3S2
• Molecular Mass: 242.27484
• Monoisotopic Mass: 241.98198406
• SMILES: n1c2n(c(c1SCC(=O)O)C=O)ccs2
• Canonical SMILES: OC(=O)CSc1nc2n(c1C=O)ccs2
• InChI: InChI=1S/C8H6N2O3S2/c11-3-5-7(15-4-6(12)13)9-8-10(5)1-2-14-8/h1-3H,4H2,(H,12,13)
• InChIKey: JKXWZMABZFBUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-formylimidazo[2,1-b][1,3]thiazol-6-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-formylimidazo[2,1-b][1,3]thiazol-6-yl}sulfanyl)acetic acid
• Synonyms: 2-((5-formylimidazo[2,1-b]thiazol-6-yl)thio)acetic acid

Database IDs

• PubChem SID: 162217084
• PubChem CID: 16641932

CALCULATED PROPERTIES

• Acid pKa: 3.6647274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98580885
• LogD (pH = 7.4): -2.552837
• Log P: 0.857
• Molar Refractivity: 69.2785 cm^3
• Polarizability: 21.330566 Å^3
• Polar Surface Area: 71.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true