1-(6-methanesulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116000
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(S(=O)(=O)C)cc2
• Canonical SMILES: OC(=O)C1CN(C1)c1nc2c(s1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O4S2/c1-20(17,18)8-2-3-9-10(4-8)19-12(13-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: OQEIVGRFCPQVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methanesulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-methanesulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091785
• PubChem SID: 162101692
• PubChem CID: 52903687

CALCULATED PROPERTIES

• Acid pKa: 3.8531926
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42367962
• LogD (pH = 7.4): -2.0025191
• Log P: 1.1431229
• Molar Refractivity: 73.9061 cm^3
• Polarizability: 29.981012 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.569

Product Information

• Purity: 95+%