3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-1,3-thiazolidin-4-one

• ChemBase ID: 76704
• Molecular Formular: C5H5N5O2S
• Molecular Mass: 199.1905
• Monoisotopic Mass: 199.01639543
• SMILES: n1c(N2C(=N)SCC2=O)c(no1)N
• Canonical SMILES: O=C1CSC(=N)N1c1nonc1N
• InChI: InChI=1S/C5H5N5O2S/c6-3-4(9-12-8-3)10-2(11)1-13-5(10)7/h7H,1H2,(H2,6,8)
• InChIKey: NZILYFRQOWYXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-1,3-thiazolidin-4-one
• IUPAC Traditional name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-1,3-thiazolidin-4-one
• Synonyms: 3-(4-Amino-1,2,5-oxadiazol-3-yl)-2-imino-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD01822021
• PubChem SID: 162041608
• PubChem CID: 588485

CALCULATED PROPERTIES

• Acid pKa: 10.76339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43522686
• LogD (pH = 7.4): -0.43542165
• Log P: -0.43463385
• Molar Refractivity: 58.3839 cm^3
• Polarizability: 16.64858 Å^3
• Polar Surface Area: 109.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant