2-({5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid

• ChemBase ID: 231295
• Molecular Formular: C12H13N3O2S2
• Molecular Mass: 295.38052
• Monoisotopic Mass: 295.04491867
• SMILES: c1(sc(nn1)SCC(=O)O)Nc1c(cccc1C)C
• Canonical SMILES: OC(=O)CSc1nnc(s1)Nc1c(C)cccc1C
• InChI: InChI=1S/C12H13N3O2S2/c1-7-4-3-5-8(2)10(7)13-11-14-15-12(19-11)18-6-9(16)17/h3-5H,6H2,1-2H3,(H,13,14)(H,16,17)
• InChIKey: FAGXJGCSEOVNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[(2,6-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetic acid
• Synonyms: [5-(2,6-Dimethyl-phenylamino)-[1,3,4]thiadiazol-2-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD03965212
• PubChem SID: 164287205
• PubChem CID: 2385843

CALCULATED PROPERTIES

• Acid pKa: 3.4013827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2919894
• LogD (pH = 7.4): -0.024323763
• Log P: 3.378427
• Molar Refractivity: 77.8955 cm^3
• Polarizability: 28.841805 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%