1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 280413
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: c12nc(CC(=O)N3C(C(=O)O)CCC3)cn1ccs2
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C12H13N3O3S/c16-10(15-3-1-2-9(15)11(17)18)6-8-7-14-4-5-19-12(14)13-8/h4-5,7,9H,1-3,6H2,(H,17,18)
• InChIKey: KVPCZHGUALGOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12741956
• PubChem SID: 180665944
• PubChem CID: 43355659

CALCULATED PROPERTIES

• Acid pKa: 3.3178287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1083845
• LogD (pH = 7.4): -2.7343342
• Log P: -0.28239408
• Molar Refractivity: 79.4345 cm^3
• Polarizability: 26.000566 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%