2-[3-(thiophen-2-yl)-5H,6H-imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid

• ChemBase ID: 234507
• Molecular Formular: C11H10N2O2S2
• Molecular Mass: 266.3393
• Monoisotopic Mass: 266.01836957
• SMILES: c12=NCCn1c(c(s2)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1sc2=NCCn2c1c1cccs1
• InChI: InChI=1S/C11H10N2O2S2/c14-9(15)6-8-10(7-2-1-5-16-7)13-4-3-12-11(13)17-8/h1-2,5H,3-4,6H2,(H,14,15)
• InChIKey: FTNQAVGWDVDLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(thiophen-2-yl)-5H,6H-imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
• IUPAC Traditional name: [3-(thiophen-2-yl)-5H,6H-imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
• Synonyms: (3-thien-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD06357379
• PubChem SID: 164290417
• PubChem CID: 3325934

CALCULATED PROPERTIES

• Acid pKa: 3.9536788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0433438
• LogD (pH = 7.4): -1.6709064
• Log P: 0.3467724
• Molar Refractivity: 69.5451 cm^3
• Polarizability: 25.777225 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%