N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloroacetamide

• ChemBase ID: 27029
• Molecular Formular: C9H13ClN2OS
• Molecular Mass: 232.73032
• Monoisotopic Mass: 232.04371173
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2OS/c1-9(2,3)6-5-14-8(11-6)12-7(13)4-10/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: FJSAYBPNTHTNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloroacetamide
• Synonyms: N-(4-tert-Butyl-1,3-thiazol-2-yl)-2-chloroacetamide

Database IDs

• CAS Number: 908509-16-0
• MDL Number: MFCD01924804
• PubChem SID: 160990336
• PubChem CID: 16640620

CALCULATED PROPERTIES

• Acid pKa: 10.607833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0222456
• LogD (pH = 7.4): 3.0219936
• Log P: 3.0222495
• Molar Refractivity: 58.6498 cm^3
• Polarizability: 22.186037 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false