2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

• ChemBase ID: 253845
• Molecular Formular: C10H8ClFN2OS
• Molecular Mass: 258.6997232
• Monoisotopic Mass: 258.00298979
• SMILES: c1(nc2c(s1)cc(cc2)F)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1nc2c(s1)cc(cc2)F
• InChI: InChI=1S/C10H8ClFN2OS/c1-5(11)9(15)14-10-13-7-3-2-6(12)4-8(7)16-10/h2-5H,1H3,(H,13,14,15)
• InChIKey: IXLWCUSDEQDPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
• Synonyms: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide

Database IDs

• MDL Number: MFCD09755442
• PubChem SID: 164309755
• PubChem CID: 17244616

CALCULATED PROPERTIES

• Acid pKa: 10.536399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.284238
• LogD (pH = 7.4): 3.2839408
• Log P: 3.2842422
• Molar Refractivity: 60.9285 cm^3
• Polarizability: 23.928333 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.283

Product Information

• Purity: 95%