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

• ChemBase ID: 257259
• Molecular Formular: C12H12ClN3OS
• Molecular Mass: 281.76118
• Monoisotopic Mass: 281.0389607
• SMILES: c1(nnc(s1)CCl)C(=O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1nnc(s1)CCl
• InChI: InChI=1S/C12H12ClN3OS/c1-2-8-3-5-9(6-4-8)14-11(17)12-16-15-10(7-13)18-12/h3-6H,2,7H2,1H3,(H,14,17)
• InChIKey: IGHYJZJMLYBGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099637
• PubChem SID: 164313169
• PubChem CID: 39869937

CALCULATED PROPERTIES

• Acid pKa: 9.569796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.836085
• LogD (pH = 7.4): 2.8333387
• Log P: 2.8361201
• Molar Refractivity: 75.236 cm^3
• Polarizability: 27.21399 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%