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

• ChemBase ID: 116077
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: c1(nc2c(s1)cccc2OCC)N(CC(=O)O)C
• Canonical SMILES: CCOc1cccc2c1nc(s2)N(CC(=O)O)C
• InChI: InChI=1S/C12H14N2O3S/c1-3-17-8-5-4-6-9-11(8)13-12(18-9)14(2)7-10(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: RCFORKROVBLQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091836
• PubChem SID: 162101437
• PubChem CID: 56724767

CALCULATED PROPERTIES

• Acid pKa: 4.2799125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3349493
• LogD (pH = 7.4): -0.39793846
• Log P: 2.5828857
• Molar Refractivity: 68.327 cm^3
• Polarizability: 27.168295 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.036

Product Information

• Purity: 95%