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

• ChemBase ID: 250303
• Molecular Formular: C11H11N3O3S2
• Molecular Mass: 297.35334
• Monoisotopic Mass: 297.02418323
• SMILES: s1c(nnc1SCC(=O)O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1nnc(s1)SCC(=O)O
• InChI: InChI=1S/C11H11N3O3S2/c1-17-8-4-2-3-7(5-8)12-10-13-14-11(19-10)18-6-9(15)16/h2-5H,6H2,1H3,(H,12,13)(H,15,16)
• InChIKey: JCBULGDIJYFRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68161-40-0
• MDL Number: MFCD07344322
• PubChem SID: 164306213
• PubChem CID: 7064012

CALCULATED PROPERTIES

• Acid pKa: 3.331007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.040271252
• LogD (pH = 7.4): -1.2267243
• Log P: 2.193913
• Molar Refractivity: 74.2763 cm^3
• Polarizability: 27.886791 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%