1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 116018
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: c1(nc2c(s1)ccc(c2C)Cl)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C12H11ClN2O2S/c1-6-8(13)2-3-9-10(6)14-12(18-9)15-4-7(5-15)11(16)17/h2-3,7H,4-5H2,1H3,(H,16,17)
• InChIKey: NLBZVFMBUNUOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
• Synonyms: 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091803
• PubChem SID: 162102181
• PubChem CID: 52903723

CALCULATED PROPERTIES

• Acid pKa: 4.531177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4907062
• LogD (pH = 7.4): 0.72202533
• Log P: 3.377632
• Molar Refractivity: 69.7485 cm^3
• Polarizability: 27.58007 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.22

Product Information

• Purity: 95+%