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

• ChemBase ID: 72111
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(nc2c(s1)cc(cc2)C)NC(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C11H11ClN2OS/c1-6-3-4-8-9(5-6)16-11(13-8)14-10(15)7(2)12/h3-5,7H,1-2H3,(H,13,14,15)
• InChIKey: HYLQWPDMMNYPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103984
• PubChem CID: 17244607

CALCULATED PROPERTIES

• Acid pKa: 10.536284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6549573
• LogD (pH = 7.4): 3.6546602
• Log P: 3.6549616
• Molar Refractivity: 65.7533 cm^3
• Polarizability: 25.946804 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT