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

• ChemBase ID: 251887
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1(nnc(s1)CCl)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: ClCc1nnc(s1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H10ClN3OS/c1-7-2-4-8(5-3-7)13-10(16)11-15-14-9(6-12)17-11/h2-5H,6H2,1H3,(H,13,16)
• InChIKey: ILVZAUZSRSHHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09383891
• PubChem SID: 164307797
• PubChem CID: 13912411

CALCULATED PROPERTIES

• Acid pKa: 9.596634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3915184
• LogD (pH = 7.4): 2.3889363
• Log P: 2.3915515
• Molar Refractivity: 70.635 cm^3
• Polarizability: 25.387846 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.861

Product Information

• Purity: 95%