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

• ChemBase ID: 247367
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: n1c(sc2c1cccc2)CC1(CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CC1(CCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H17NO2S/c17-14(18)10-15(7-3-4-8-15)9-13-16-11-5-1-2-6-12(11)19-13/h1-2,5-6H,3-4,7-10H2,(H,17,18)
• InChIKey: TVRPZMALZMJHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655417
• PubChem SID: 164303277
• PubChem CID: 2560411

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.8392234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7709289
• LogD (pH = 7.4): 0.99942976
• Log P: 3.5184455
• Molar Refractivity: 73.4872 cm^3
• Polarizability: 30.132952 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.772

Product Information

• Purity: 95%