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

• ChemBase ID: 37755
• Molecular Formular: C10H11N5O3S2
• Molecular Mass: 313.35604
• Monoisotopic Mass: 313.03033124
• SMILES: s1c(nnc1C(=O)Nc1nnc(s1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C10H11N5O3S2/c1-3-5-12-15-10(19-5)11-6(16)7-13-14-8(20-7)9(17)18-4-2/h3-4H2,1-2H3,(H,11,15,16)
• InChIKey: HOFMVQRDWGIOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028259
• PubChem SID: 161001062
• PubChem CID: 25220634

CALCULATED PROPERTIES

• Acid pKa: 5.027696
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4998507
• LogD (pH = 7.4): -0.23045225
• Log P: 1.0384481
• Molar Refractivity: 76.5231 cm^3
• Polarizability: 27.037369 Å^3
• Polar Surface Area: 106.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false