ethyl 1,3-benzothiazole-6-carboxylate

• ChemBase ID: 287810
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: O=C(c1ccc2ncsc2c1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)7-3-4-8-9(5-7)14-6-11-8/h3-6H,2H2,1H3
• InChIKey: AYOJYVVHVFIOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: ethyl 1,3-benzothiazole-6-carboxylate
• Synonyms: Ethyl benzo[d]thiazole-6-carboxylate

Database IDs

• CAS Number: 19989-64-1
• PubChem SID: 180673341
• PubChem CID: 10512520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4737055
• LogD (pH = 7.4): 2.473756
• Log P: 2.4737568
• Molar Refractivity: 53.9026 cm^3
• Polarizability: 21.890589 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%