ethyl 2-(2H-1,3-benzodioxol-5-yloxy)-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 58713
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: c1(nc(sc1C)Oc1cc2c(OCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1C)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13NO5S/c1-3-17-13(16)12-8(2)21-14(15-12)20-9-4-5-10-11(6-9)19-7-18-10/h4-6H,3,7H2,1-2H3
• InChIKey: JJUGBMGSDCZWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2H-1,3-benzodioxol-5-yloxy)-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2H-1,3-benzodioxol-5-yloxy)-5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(1,3-benzodioxol-5-yloxy)-5-methyl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD16618435
• PubChem SID: 162063476
• PubChem CID: 51342086

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6318052
• LogD (pH = 7.4): 3.6318054
• Log P: 3.6318054
• Molar Refractivity: 74.2056 cm^3
• Polarizability: 29.078678 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false