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

• ChemBase ID: 233683
• Molecular Formular: C13H12BrNO3S
• Molecular Mass: 342.20828
• Monoisotopic Mass: 340.97212625
• SMILES: N12C(SCC1C(=O)O)(CCC2=O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CC2)c1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrNO3S/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: JEHQSUMOUVWRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04622322
• PubChem SID: 164289593
• PubChem CID: 3702061

CALCULATED PROPERTIES

• Acid pKa: 2.9882095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0050882017
• LogD (pH = 7.4): -1.0077493
• Log P: 2.468226
• Molar Refractivity: 75.48 cm^3
• Polarizability: 29.473398 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%