ethyl 5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate

• ChemBase ID: 37850
• Molecular Formular: C12H10FN3O3S
• Molecular Mass: 295.2895032
• Monoisotopic Mass: 295.04269042
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H10FN3O3S/c1-2-19-12(18)11-16-15-10(20-11)9(17)14-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H,14,17)
• InChIKey: SGFBVNXSUOIIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• Synonyms: Ethyl 5-{[(4-fluorophenyl)amino]carbonyl}-1,3,4-thiadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD12028366
• PubChem SID: 161001157
• PubChem CID: 25220739

CALCULATED PROPERTIES

• Acid pKa: 8.664157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8979707
• LogD (pH = 7.4): 1.8764116
• Log P: 1.8982533
• Molar Refractivity: 72.8674 cm^3
• Polarizability: 26.065275 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false