5-oxo-7a-(thiophen-2-yl)-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

• ChemBase ID: 234813
• Molecular Formular: C11H11NO3S2
• Molecular Mass: 269.33994
• Monoisotopic Mass: 269.01803522
• SMILES: N12C(SCC1C(=O)O)(c1sccc1)CCC2=O
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CC2)c1cccs1
• InChI: InChI=1S/C11H11NO3S2/c13-9-3-4-11(8-2-1-5-16-8)12(9)7(6-17-11)10(14)15/h1-2,5,7H,3-4,6H2,(H,14,15)
• InChIKey: AJPJOIRYLALBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-7a-(thiophen-2-yl)-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-7a-(thiophen-2-yl)-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• Synonyms: 5-oxo-7a-thien-2-ylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04623042
• PubChem SID: 164290723
• PubChem CID: 3688632

CALCULATED PROPERTIES

• Acid pKa: 4.000411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10326699
• LogD (pH = 7.4): -1.5464798
• Log P: 1.6123548
• Molar Refractivity: 64.7471 cm^3
• Polarizability: 25.318165 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%