ethyl 2-(1,3-benzothiazol-2-yl)-2-oxoacetate

• ChemBase ID: 65403
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1cc2c(cc1)sc(n2)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H9NO3S/c1-2-15-11(14)9(13)10-12-7-5-3-4-6-8(7)16-10/h3-6H,2H2,1H3
• InChIKey: XWOIZBDKZDPDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,3-benzothiazol-2-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(1,3-benzothiazol-2-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(1,3-benzothiazol-2-yl)-2-oxoacetate

Database IDs

• CAS Number: 20474-55-9
• MDL Number: MFCD19443897
• PubChem SID: 162031142
• PubChem CID: 66521765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7442935
• LogD (pH = 7.4): 2.7442937
• Log P: 2.7442937
• Molar Refractivity: 58.3213 cm^3
• Polarizability: 23.847471 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%