ethyl [(1,3,4-thiadiazol-2-yl)carbamoyl]formate

• ChemBase ID: 72239
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: c1(NC(=O)C(=O)OCC)scnn1
• Canonical SMILES: CCOC(=O)C(=O)Nc1nncs1
• InChI: InChI=1S/C6H7N3O3S/c1-2-12-5(11)4(10)8-6-9-7-3-13-6/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: COMZTEVQVAPBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(1,3,4-thiadiazol-2-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(1,3,4-thiadiazol-2-yl)carbamoyl]formate
• Synonyms: Ethyl oxo(1,3,4-thiadiazol-2-ylamino)acetate

Database IDs

• PubChem SID: 162104080
• PubChem CID: 1581538

CALCULATED PROPERTIES

• Acid pKa: 9.449006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3658351
• LogD (pH = 7.4): 0.36221272
• Log P: 0.36588177
• Molar Refractivity: 47.0381 cm^3
• Polarizability: 16.859035 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT