2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 57670
• Molecular Formular: C12H10N4O2S2
• Molecular Mass: 306.3634
• Monoisotopic Mass: 306.02451758
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCSc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)SCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10N4O2S2/c13-11-14-15-12(20-11)19-6-5-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2,(H2,13,14)
• InChIKey: MKHXZNPDOPKXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}isoindole-1,3-dione
• Synonyms: 2-{2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD04619679
• PubChem SID: 162062433
• PubChem CID: 2488254

CALCULATED PROPERTIES

• Acid pKa: 14.489704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.40197
• LogD (pH = 7.4): 1.4019718
• Log P: 1.4019718
• Molar Refractivity: 80.2408 cm^3
• Polarizability: 28.654707 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%