2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 117788
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(nc2c(s1)cccc2C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C10H9ClN2OS/c1-6-3-2-4-7-9(6)13-10(15-7)12-8(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: FHLMDKGZDZIWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

Database IDs

• CAS Number: 3323-85-1
• MDL Number: MFCD07365539
• PubChem SID: 162102565
• PubChem CID: 770947

CALCULATED PROPERTIES

• Acid pKa: 10.614191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0861936
• LogD (pH = 7.4): 3.0859454
• Log P: 3.0861974
• Molar Refractivity: 61.2594 cm^3
• Polarizability: 24.111633 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.336

Product Information

• Purity: 95+%