2-{methyl[6-(methylsulfanyl)-1,3-benzothiazol-2-yl]amino}acetic acid

• ChemBase ID: 116088
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: c1(nc2c(s1)cc(SC)cc2)N(CC(=O)O)C
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)N(CC(=O)O)C
• InChI: InChI=1S/C11H12N2O2S2/c1-13(6-10(14)15)11-12-8-4-3-7(16-2)5-9(8)17-11/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: CZTDVFUKPUINPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[6-(methylsulfanyl)-1,3-benzothiazol-2-yl]amino}acetic acid
• IUPAC Traditional name: {methyl[6-(methylsulfanyl)-1,3-benzothiazol-2-yl]amino}acetic acid
• Synonyms: N-methyl-N-[6-(methylthio)-1,3-benzothiazol-2-yl]glycine

Database IDs

• MDL Number: MFCD21091847
• PubChem SID: 162101439
• PubChem CID: 56724777

CALCULATED PROPERTIES

• Acid pKa: 4.2354345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6989613
• LogD (pH = 7.4): -0.01640002
• Log P: 2.8559363
• Molar Refractivity: 69.8741 cm^3
• Polarizability: 27.679104 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.37

Product Information

• Purity: 95%