2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 17589
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: c12c(nc(s1)NC(=O)CCl)ccc(c2)OC
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)OC
• InChI: InChI=1S/C10H9ClN2O2S/c1-15-6-2-3-7-8(4-6)16-10(12-7)13-9(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: OYGSDMFSKFBVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(6-methoxy-benzothiazol-2-yl)-acetamide; 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

Database IDs

• CAS Number: 3427-30-3
• MDL Number: MFCD00452840
• PubChem SID: 160980896
• PubChem CID: 919029

CALCULATED PROPERTIES

• Acid pKa: 10.571005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4151006
• LogD (pH = 7.4): 2.4148264
• Log P: 2.4151046
• Molar Refractivity: 62.6814 cm^3
• Polarizability: 24.89413 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: null%