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

• ChemBase ID: 116092
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(s1)cc(cc2)C(C)C)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc2c(s1)cc(cc2)C(C)C)C
• InChI: InChI=1S/C13H16N2O2S/c1-8(2)9-4-5-10-11(6-9)18-13(14-10)15(3)7-12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
• InChIKey: SFJIBODTCRULMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091851
• PubChem SID: 162100948
• PubChem CID: 56724781

CALCULATED PROPERTIES

• Acid pKa: 4.399824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.469034
• LogD (pH = 7.4): 0.7191197
• Log P: 3.442529
• Molar Refractivity: 71.306 cm^3
• Polarizability: 28.227198 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.921

Product Information

• Purity: 95%