2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 27083
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: s1c(nnc1c1ccc(cc1)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H10ClN3O2S/c1-17-8-4-2-7(3-5-8)10-14-15-11(18-10)13-9(16)6-12/h2-5H,6H2,1H3,(H,13,15,16)
• InChIKey: YGJNGWLZMGGYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD00500501
• PubChem SID: 160990390
• PubChem CID: 4769785

CALCULATED PROPERTIES

• Acid pKa: 10.275681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.074688
• LogD (pH = 7.4): 2.074146
• Log P: 2.074695
• Molar Refractivity: 82.0435 cm^3
• Polarizability: 26.839472 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.386
• Hydrophobicity(logP): 2.449

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%