1-[(4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 282680
• Molecular Formular: C9H12N2O5S2
• Molecular Mass: 292.33198
• Monoisotopic Mass: 292.01876349
• SMILES: S(=O)(=O)(c1sc(=O)[nH]c1C)N1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1sc(=O)[nH]c1C
• InChI: InChI=1S/C9H12N2O5S2/c1-5-8(17-9(14)10-5)18(15,16)11-4-2-3-6(11)7(12)13/h6H,2-4H2,1H3,(H,10,14)(H,12,13)
• InChIKey: LQXCJUFZXPYQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-methyl-2-oxo-3H-1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11550607
• PubChem SID: 180668211
• PubChem CID: 43172794

CALCULATED PROPERTIES

• Acid pKa: 3.1113155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.126688
• LogD (pH = 7.4): -3.2269702
• Log P: 0.23345393
• Molar Refractivity: 64.6621 cm^3
• Polarizability: 26.01 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%