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

• ChemBase ID: 116082
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(nc2c(s1)cccc2CC)N(CC(=O)O)C
• Canonical SMILES: CCc1cccc2c1nc(s2)N(CC(=O)O)C
• InChI: InChI=1S/C12H14N2O2S/c1-3-8-5-4-6-9-11(8)13-12(17-9)14(2)7-10(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: HJLSDNDOQJXTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091841
• PubChem SID: 162101562
• PubChem CID: 56724772

CALCULATED PROPERTIES

• Acid pKa: 4.735795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.493359
• LogD (pH = 7.4): 0.7181526
• Log P: 3.341739
• Molar Refractivity: 66.7574 cm^3
• Polarizability: 26.390146 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.512

Product Information

• Purity: 95%