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

• ChemBase ID: 115992
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(nc2c(s1)cccc2C(C)C)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(ccc2)C(C)C
• InChI: InChI=1S/C14H16N2O2S/c1-8(2)10-4-3-5-11-12(10)15-14(19-11)16-6-9(7-16)13(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
• InChIKey: JRLHPQALTCDTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091777
• PubChem SID: 162101053
• PubChem CID: 52903671

CALCULATED PROPERTIES

• Acid pKa: 4.5191984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6023586
• LogD (pH = 7.4): 0.83571064
• Log P: 3.4949803
• Molar Refractivity: 74.0933 cm^3
• Polarizability: 29.342812 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.475

Product Information

• Purity: 95+%