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

• ChemBase ID: 235752
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: N12C(SCC1C(=O)O)(CCC2=O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CSC2(N1C(=O)CC2)c1ccc(cc1)C
• InChI: InChI=1S/C14H15NO3S/c1-9-2-4-10(5-3-9)14-7-6-12(16)15(14)11(8-19-14)13(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)
• InChIKey: ITEMZDDAYIVEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06347059
• PubChem SID: 164291662
• PubChem CID: 3351184

CALCULATED PROPERTIES

• Acid pKa: 3.8338358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5433713
• LogD (pH = 7.4): -1.0336219
• Log P: 2.2128947
• Molar Refractivity: 72.8984 cm^3
• Polarizability: 28.337189 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.181

Product Information

• Purity: 95%