5-(chloromethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

• ChemBase ID: 254436
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: c1(nnc(s1)CCl)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnc(s1)CCl
• InChI: InChI=1S/C11H10ClN3O2S/c1-17-8-4-2-7(3-5-8)13-10(16)11-15-14-9(6-12)18-11/h2-5H,6H2,1H3,(H,13,16)
• InChIKey: RPCZBDYLOGCODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• IUPAC Traditional name: 5-(chloromethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• Synonyms: 5-(chloromethyl)-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

Database IDs

• MDL Number: MFCD09802179
• PubChem SID: 164310346
• PubChem CID: 13912412

CALCULATED PROPERTIES

• Acid pKa: 9.221287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7203804
• LogD (pH = 7.4): 1.7142804
• Log P: 1.7204589
• Molar Refractivity: 72.057 cm^3
• Polarizability: 26.190357 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%