1-[4-(methylsulfanyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

• ChemBase ID: 115990
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: c1(nc2c(s1)cccc2SC)N1CC(C1)C(=O)O
• Canonical SMILES: CSc1cccc2c1nc(s2)N1CC(C1)C(=O)O
• InChI: InChI=1S/C12H12N2O2S2/c1-17-8-3-2-4-9-10(8)13-12(18-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: GTTDMRBAFMRIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylsulfanyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(methylsulfanyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid
• Synonyms: 1-[4-(methylthio)-1,3-benzothiazol-2-yl]azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091775
• PubChem SID: 162100502
• PubChem CID: 52903667

CALCULATED PROPERTIES

• Acid pKa: 4.3589725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8533528
• LogD (pH = 7.4): 0.105301045
• Log P: 3.029771
• Molar Refractivity: 72.6614 cm^3
• Polarizability: 28.801605 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.924

Product Information

• Purity: 95+%