2-({5-[(4-ethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid

• ChemBase ID: 232373
• Molecular Formular: C12H13N3O2S2
• Molecular Mass: 295.38052
• Monoisotopic Mass: 295.04491867
• SMILES: s1c(nnc1SCC(=O)O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Nc1nnc(s1)SCC(=O)O
• InChI: InChI=1S/C12H13N3O2S2/c1-2-8-3-5-9(6-4-8)13-11-14-15-12(19-11)18-7-10(16)17/h3-6H,2,7H2,1H3,(H,13,14)(H,16,17)
• InChIKey: XAKCTSXHIQEGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(4-ethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[(4-ethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid
• Synonyms: [5-(4-Ethyl-phenylamino)-[1,3,4]thiadiazol-2-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD04612074
• PubChem SID: 164288283
• PubChem CID: 2459269

CALCULATED PROPERTIES

• Acid pKa: 3.4694388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2883556
• LogD (pH = 7.4): -0.07498624
• Log P: 3.3095744
• Molar Refractivity: 77.4553 cm^3
• Polarizability: 28.913588 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 3.253

Product Information

• Purity: 95%