3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 14202
• Molecular Formular: C7H8N4O2S2
• Molecular Mass: 244.29402
• Monoisotopic Mass: 244.00886752
• SMILES: N1(CCc2nnc(s2)N)C(=O)CSC1=O
• Canonical SMILES: Nc1nnc(s1)CCN1C(=O)CSC1=O
• InChI: InChI=1S/C7H8N4O2S2/c8-6-10-9-4(15-6)1-2-11-5(12)3-14-7(11)13/h1-3H2,(H2,8,10)
• InChIKey: RABYBDNKVIOKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
• Synonyms: 3-[2-(5-Amino-[1,3,4]thiadiazol-2-yl)-ethyl]-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD02340629
• PubChem SID: 160977509
• PubChem CID: 654706

CALCULATED PROPERTIES

• Acid pKa: 14.176716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38906956
• LogD (pH = 7.4): -0.38906586
• Log P: -0.38906574
• Molar Refractivity: 58.5802 cm^3
• Polarizability: 21.460083 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false