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

• ChemBase ID: 116079
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: c1(nc2c(s1)cccc2SC)N(CC(=O)O)C
• Canonical SMILES: CSc1cccc2c1nc(s2)N(CC(=O)O)C
• InChI: InChI=1S/C11H12N2O2S2/c1-13(6-9(14)15)11-12-10-7(16-2)4-3-5-8(10)17-11/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: LDNUUBXOIOBRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091838
• PubChem SID: 162102215
• PubChem CID: 56724769

CALCULATED PROPERTIES

• Acid pKa: 4.444874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9158762
• LogD (pH = 7.4): 0.1544056
• Log P: 3.011966
• Molar Refractivity: 69.8741 cm^3
• Polarizability: 27.686462 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.331

Product Information

• Purity: 95%