ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate

• ChemBase ID: 81014
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1nc(c(s1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1snnc1c1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c1-2-15-11(14)10-9(12-13-16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: MGNPWNGXBGYBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate
• Synonyms: ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate

Database IDs

• CAS Number: 58756-26-6
• MDL Number: MFCD00173832
• PubChem SID: 162068133
• PubChem CID: 2776855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0877833
• LogD (pH = 7.4): 3.0877836
• Log P: 3.0877836
• Molar Refractivity: 61.6782 cm^3
• Polarizability: 24.500675 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%