2-chloro-N-{2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl}acetamide

• ChemBase ID: 259308
• Molecular Formular: C12H10ClF3N2OS
• Molecular Mass: 322.7338096
• Monoisotopic Mass: 322.01544629
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1nc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2OS/c13-6-10(19)17-4-3-11-18-8-5-7(12(14,15)16)1-2-9(8)20-11/h1-2,5H,3-4,6H2,(H,17,19)
• InChIKey: OHZGUYINVORFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl}acetamide
• Synonyms: 2-chloro-N-{2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl}acetamide

Database IDs

• MDL Number: MFCD11858010
• PubChem SID: 164315218
• PubChem CID: 39869059

CALCULATED PROPERTIES

• Acid pKa: 11.303289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7833965
• LogD (pH = 7.4): 2.7834094
• Log P: 2.7834582
• Molar Refractivity: 69.7992 cm^3
• Polarizability: 27.255638 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%