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

• ChemBase ID: 253591
• Molecular Formular: C10H8ClN3OS
• Molecular Mass: 253.70802
• Monoisotopic Mass: 253.00766057
• SMILES: c1(nnc(s1)CCl)C(=O)Nc1ccccc1
• Canonical SMILES: ClCc1nnc(s1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H8ClN3OS/c11-6-8-13-14-10(16-8)9(15)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)
• InChIKey: YZNYKYFTSIBGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113940-13-9
• MDL Number: MFCD09040600
• PubChem SID: 164309501
• PubChem CID: 6422410

CALCULATED PROPERTIES

• Acid pKa: 9.429421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8780816
• LogD (pH = 7.4): 1.8742926
• Log P: 1.8781301
• Molar Refractivity: 65.5938 cm^3
• Polarizability: 23.636257 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.362

Product Information

• Purity: 95%