1-(4-methanesulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid

• ChemBase ID: 115991
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: c1(nc2c(S(=O)(=O)C)cccc2s1)N1CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)c1sc2c(n1)c(ccc2)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O4S2/c1-20(17,18)9-4-2-3-8-10(9)13-12(19-8)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: MHDSDOVDGSNZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091776
• PubChem SID: 162100946
• PubChem CID: 52903669

CALCULATED PROPERTIES

• Acid pKa: 3.7526305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5069904
• LogD (pH = 7.4): -2.0420291
• Log P: 1.2418624
• Molar Refractivity: 73.9061 cm^3
• Polarizability: 29.98553 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.53

Product Information

• Purity: 95+%