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

• ChemBase ID: 254150
• Molecular Formular: C10H7ClFN3OS
• Molecular Mass: 271.6984832
• Monoisotopic Mass: 270.99823876
• SMILES: c1(nnc(s1)CCl)C(=O)Nc1ccc(F)cc1
• Canonical SMILES: ClCc1nnc(s1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFN3OS/c11-5-8-14-15-10(17-8)9(16)13-7-3-1-6(12)2-4-7/h1-4H,5H2,(H,13,16)
• InChIKey: YZFCHYFTMRSWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802080
• PubChem SID: 164310060
• PubChem CID: 25323901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0206592
• LogD (pH = 7.4): 2.0073397
• Log P: 2.020832
• Molar Refractivity: 65.8102 cm^3
• Polarizability: 23.431475 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.878014

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%