ethyl 1,3-benzothiazole-5-carboxylate

• ChemBase ID: 289807
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: O=C(c1ccc2scnc2c1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)7-3-4-9-8(5-7)11-6-14-9/h3-6H,2H2,1H3
• InChIKey: ZSBYCGYHRQGYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-benzothiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1,3-benzothiazole-5-carboxylate
• Synonyms: Ethyl benzo[d]thiazole-5-carboxylate

Database IDs

• CAS Number: 103261-70-7
• PubChem SID: 180675338
• PubChem CID: 10608408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4737473
• LogD (pH = 7.4): 2.4737566
• Log P: 2.4737568
• Molar Refractivity: 53.9026 cm^3
• Polarizability: 21.88723 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%