[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid

• ChemBase ID: 37703
• Molecular Formular: C6H7N3O3S
• Molecular Mass: 201.20308
• Monoisotopic Mass: 201.0208121
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)O
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)O
• InChI: InChI=1S/C6H7N3O3S/c1-2-3-8-9-6(13-3)7-4(10)5(11)12/h2H2,1H3,(H,11,12)(H,7,9,10)
• InChIKey: ZCAJRDVEXSLMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid
• Synonyms: [(5-Ethyl-1,3,4-thiadiazol-2-yl)amino]-(oxo)acetic acid; [(5-ethyl-1,3,4-thiadiazol-2-yl)amino](oxo)acetic acid

Database IDs

• CAS Number: 83244-82-0
• MDL Number: MFCD09864530
• PubChem SID: 161001010
• PubChem CID: 12814471

CALCULATED PROPERTIES

• Acid pKa: 1.620155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.92642
• LogD (pH = 7.4): -3.074016
• Log P: 0.29918298
• Molar Refractivity: 46.588 cm^3
• Polarizability: 16.56218 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false