2-chloro-N-{4,4-dimethyl-4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide

• ChemBase ID: 117674
• Molecular Formular: C10H13ClN2OS
• Molecular Mass: 244.74102
• Monoisotopic Mass: 244.04371173
• SMILES: c1(nc2c(s1)CCC2(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(n1)C(CC2)(C)C
• InChI: InChI=1S/C10H13ClN2OS/c1-10(2)4-3-6-8(10)13-9(15-6)12-7(14)5-11/h3-5H2,1-2H3,(H,12,13,14)
• InChIKey: VFGCGOLSXGJPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4,4-dimethyl-4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4,4-dimethyl-5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetamide
• Synonyms: 2-chloro-N-(4,4-dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD16653265
• PubChem SID: 162090813
• PubChem CID: 45496670

CALCULATED PROPERTIES

• Acid pKa: 10.686839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2043803
• LogD (pH = 7.4): 3.2041712
• Log P: 3.2043843
• Molar Refractivity: 61.8269 cm^3
• Polarizability: 23.226854 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.22

Product Information

• Purity: 95+%