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

• ChemBase ID: 234209
• Molecular Formular: C13H15N3O2S2
• Molecular Mass: 309.4071
• Monoisotopic Mass: 309.06056874
• SMILES: s1c(nnc1Nc1cc(cc(c1)C)C)SC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Sc1nnc(s1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C13H15N3O2S2/c1-7-4-8(2)6-10(5-7)14-12-15-16-13(20-12)19-9(3)11(17)18/h4-6,9H,1-3H3,(H,14,15)(H,17,18)
• InChIKey: PLLZVLJAYWWDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(3,5-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-({5-[(3,5-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)propanoic acid
• Synonyms: 2-({5-[(3,5-dimethylphenyl)amino]-1,3,4-thiadiazol-2-yl}thio)propanoic acid

Database IDs

• MDL Number: MFCD05264093
• PubChem SID: 164290119
• PubChem CID: 3869683

CALCULATED PROPERTIES

• Acid pKa: 3.5757766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.028339
• LogD (pH = 7.4): 0.5954818
• Log P: 3.9471912
• Molar Refractivity: 82.3894 cm^3
• Polarizability: 30.671766 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.752

Product Information

• Purity: 95%