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

• ChemBase ID: 37700
• Molecular Formular: C5H5N3O3S
• Molecular Mass: 187.1765
• Monoisotopic Mass: 187.00516204
• SMILES: c1(sc(nn1)C)NC(=O)C(=O)O
• Canonical SMILES: Cc1nnc(s1)NC(=O)C(=O)O
• InChI: InChI=1S/C5H5N3O3S/c1-2-7-8-5(12-2)6-3(9)4(10)11/h1H3,(H,10,11)(H,6,8,9)
• InChIKey: OUAHTIJLJPRDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83244-81-9
• MDL Number: MFCD09864507
• PubChem SID: 161001007
• PubChem CID: 12814470

CALCULATED PROPERTIES

• Acid pKa: 1.466628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6733947
• LogD (pH = 7.4): -3.7753284
• Log P: -0.4696983
• Molar Refractivity: 41.9611 cm^3
• Polarizability: 14.772461 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false