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

• ChemBase ID: 37856
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H13N3O3S/c1-3-19-13(18)12-16-15-11(20-12)10(17)14-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,14,17)
• InChIKey: HKKXLSKFKJYZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028374
• PubChem SID: 161001163
• PubChem CID: 25220745

CALCULATED PROPERTIES

• Acid pKa: 9.382781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2689188
• LogD (pH = 7.4): 2.2647026
• Log P: 2.2689729
• Molar Refractivity: 77.6922 cm^3
• Polarizability: 28.027546 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