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

• ChemBase ID: 230560
• Molecular Formular: C11H13N5O2S2
• Molecular Mass: 311.38322
• Monoisotopic Mass: 311.05106668
• SMILES: s1c(nnc1SCC(=O)NN)Nc1cc(OC)ccc1
• Canonical SMILES: NNC(=O)CSc1nnc(s1)Nc1cccc(c1)OC
• InChI: InChI=1S/C11H13N5O2S2/c1-18-8-4-2-3-7(5-8)13-10-15-16-11(20-10)19-6-9(17)14-12/h2-5H,6,12H2,1H3,(H,13,15)(H,14,17)
• InChIKey: BGQOTBSZBFKNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478228
• PubChem SID: 164286470
• PubChem CID: 2354721

CALCULATED PROPERTIES

• Acid pKa: 9.864922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0880425
• LogD (pH = 7.4): 1.089017
• Log P: 1.0904946
• Molar Refractivity: 80.5826 cm^3
• Polarizability: 29.978474 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%