2-[(4-methanesulfonyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid

• ChemBase ID: 116080
• Molecular Formular: C11H12N2O4S2
• Molecular Mass: 300.35398
• Monoisotopic Mass: 300.02384887
• SMILES: n1c(sc2c1c(S(=O)(=O)C)ccc2)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1sc2c(n1)c(ccc2)S(=O)(=O)C)C
• InChI: InChI=1S/C11H12N2O4S2/c1-13(6-9(14)15)11-12-10-7(18-11)4-3-5-8(10)19(2,16)17/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: VKEFLERFAUNWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methanesulfonyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(4-methanesulfonyl-1,3-benzothiazol-2-yl)(methyl)amino]acetic acid
• Synonyms: N-methyl-N-[4-(methylsulfonyl)-1,3-benzothiazol-2-yl]glycine

Database IDs

• MDL Number: MFCD21091839
• PubChem SID: 162100824
• PubChem CID: 56724770

CALCULATED PROPERTIES

• Acid pKa: 3.775692
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5024677
• LogD (pH = 7.4): -2.0497038
• Log P: 1.2240574
• Molar Refractivity: 71.1188 cm^3
• Polarizability: 28.86936 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.937

Product Information

• Purity: 95%