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

• ChemBase ID: 37789
• Molecular Formular: C9H9N5O3S2
• Molecular Mass: 299.32946
• Monoisotopic Mass: 299.01468117
• SMILES: s1c(nnc1C(=O)Nc1nnc(s1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C9H9N5O3S2/c1-3-17-8(16)7-13-12-6(19-7)5(15)10-9-14-11-4(2)18-9/h3H2,1-2H3,(H,10,14,15)
• InChIKey: OMISVNHCYXTZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028294
• PubChem SID: 161001096
• PubChem CID: 25220669

CALCULATED PROPERTIES

• Acid pKa: 5.044901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1900632
• LogD (pH = 7.4): -0.92968744
• Log P: 0.3379122
• Molar Refractivity: 71.8962 cm^3
• Polarizability: 25.233759 Å^3
• Polar Surface Area: 106.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false