5-oxo-7a-phenyl-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

• ChemBase ID: 238118
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: N12C(SCC1C(=O)O)(CCC2=O)c1ccccc1
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CC2)c1ccccc1
• InChI: InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)
• InChIKey: MYHDKADJYJOFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-7a-phenyl-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-7a-phenyl-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• Synonyms: 5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06357920
• PubChem SID: 164294028
• PubChem CID: 3812047

CALCULATED PROPERTIES

• Acid pKa: 3.7380755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.062546894
• LogD (pH = 7.4): -1.5902573
• Log P: 1.6994734
• Molar Refractivity: 67.8572 cm^3
• Polarizability: 26.578346 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%