ethyl 2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate

• ChemBase ID: 113685
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: n1(c(=O)sc2c1cccc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C11H11NO3S/c1-2-15-10(13)7-12-8-5-3-4-6-9(8)16-11(12)14/h3-6H,2,7H2,1H3
• InChIKey: QKPHEMXJJWXMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
• Synonyms: ethyl (2-oxo-1,3-benzothiazol-3(2{H})-yl)acetate

Database IDs

• MDL Number: MFCD00814705
• PubChem SID: 162098043
• PubChem CID: 768292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8342658
• LogD (pH = 7.4): 1.8342658
• Log P: 1.8342658
• Molar Refractivity: 61.4257 cm^3
• Polarizability: 23.865995 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.11

Product Information

• Purity: 95+%