2-chloro-N-(dimethyl-1,3-thiazol-2-yl)propanamide

• ChemBase ID: 253866
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: c1(nc(c(s1)C)C)NC(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1sc(c(n1)C)C)Cl
• InChI: InChI=1S/C8H11ClN2OS/c1-4(9)7(12)11-8-10-5(2)6(3)13-8/h4H,1-3H3,(H,10,11,12)
• InChIKey: OZEDIFZCRIZLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(dimethyl-1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(dimethyl-1,3-thiazol-2-yl)propanamide
• Synonyms: 2-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

Database IDs

• MDL Number: MFCD12177082
• PubChem SID: 164309776
• PubChem CID: 43415454

CALCULATED PROPERTIES

• Acid pKa: 10.664935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4373324
• LogD (pH = 7.4): 2.4371138
• Log P: 2.437338
• Molar Refractivity: 54.4976 cm^3
• Polarizability: 20.290403 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%