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

• ChemBase ID: 37674
• Molecular Formular: C4H3N3O3S
• Molecular Mass: 173.14992
• Monoisotopic Mass: 172.98951197
• SMILES: c1(NC(=O)C(=O)O)scnn1
• Canonical SMILES: OC(=O)C(=O)Nc1nncs1
• InChI: InChI=1S/C4H3N3O3S/c8-2(3(9)10)6-4-7-5-1-11-4/h1H,(H,9,10)(H,6,7,8)
• InChIKey: BKRSPAQARUBDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3,4-thiadiazol-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(1,3,4-thiadiazol-2-yl)carbamoyl]formic acid
• Synonyms: Oxo(1,3,4-thiadiazol-2-ylamino)acetic acid

Database IDs

• CAS Number: 130992-20-0
• MDL Number: MFCD09971245
• PubChem SID: 161000981
• PubChem CID: 25220596

CALCULATED PROPERTIES

• Acid pKa: 1.0678692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8528163
• LogD (pH = 7.4): -3.8993094
• Log P: -0.51377195
• Molar Refractivity: 37.5204 cm^3
• Polarizability: 13.062979 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