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

• ChemBase ID: 239815
• Molecular Formular: C11H11ClN4OS3
• Molecular Mass: 346.87924
• Monoisotopic Mass: 345.97835167
• SMILES: s1c(nnc1SCC(=O)NN)SCc1ccc(Cl)cc1
• Canonical SMILES: NNC(=O)CSc1nnc(s1)SCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN4OS3/c12-8-3-1-7(2-4-8)5-18-10-15-16-11(20-10)19-6-9(17)14-13/h1-4H,5-6,13H2,(H,14,17)
• InChIKey: QTHBVOGKSDNUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide

Database IDs

• MDL Number: MFCD07364298
• PubChem SID: 164295725
• PubChem CID: 16637104

CALCULATED PROPERTIES

• Acid pKa: 11.079394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6587615
• LogD (pH = 7.4): 2.661083
• Log P: 2.6611972
• Molar Refractivity: 87.8587 cm^3
• Polarizability: 33.112316 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%