7a-(4-fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

• ChemBase ID: 233837
• Molecular Formular: C13H12FNO3S
• Molecular Mass: 281.3026832
• Monoisotopic Mass: 281.05219247
• SMILES: N12C(SCC1C(=O)O)(CCC2=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CC2)c1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO3S/c14-9-3-1-8(2-4-9)13-6-5-11(16)15(13)10(7-19-13)12(17)18/h1-4,10H,5-7H2,(H,17,18)
• InChIKey: LZMANAPVNZSIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-(4-fluorophenyl)-5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• IUPAC Traditional name: 7a-(4-fluorophenyl)-5-oxo-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
• Synonyms: 7a-(4-fluorophenyl)-5-oxohexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04623041
• PubChem SID: 164289747
• PubChem CID: 3681998

CALCULATED PROPERTIES

• Acid pKa: 3.5262961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12420579
• LogD (pH = 7.4): -1.5251894
• Log P: 1.8421752
• Molar Refractivity: 68.0736 cm^3
• Polarizability: 26.324373 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%