2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid

• ChemBase ID: 247462
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: n1c(sc2c1cccc2)CC1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)
• InChIKey: NEKZQVUKABHVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid
• Synonyms: [1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid

Database IDs

• MDL Number: MFCD06655432
• PubChem SID: 164303372
• PubChem CID: 2560604

CALCULATED PROPERTIES

• Acid pKa: 4.9027095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2670922
• LogD (pH = 7.4): 1.50176
• Log P: 3.9630141
• Molar Refractivity: 78.0882 cm^3
• Polarizability: 31.974789 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.331

Product Information

• Purity: 95%