1-[6-(methylsulfanyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

• ChemBase ID: 115999
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: c1(N2CC(C2)C(=O)O)nc2c(s1)cc(SC)cc2
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C12H12N2O2S2/c1-17-8-2-3-9-10(4-8)18-12(13-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: QOCWTYRJQDOXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091784
• PubChem SID: 162100746
• PubChem CID: 52903685

CALCULATED PROPERTIES

• Acid pKa: 4.3755608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8543339
• LogD (pH = 7.4): 0.106893785
• Log P: 2.8778694
• Molar Refractivity: 72.6614 cm^3
• Polarizability: 28.794256 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.963

Product Information

• Purity: 95+%