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

• ChemBase ID: 251957
• Molecular Formular: C10H7Cl2N3OS
• Molecular Mass: 288.15308
• Monoisotopic Mass: 286.96868822
• SMILES: c1(nnc(s1)CCl)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: ClCc1nnc(s1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2N3OS/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: QYTAZWQXMKULLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838467
• PubChem SID: 164307867
• PubChem CID: 8893235

CALCULATED PROPERTIES

• Acid pKa: 9.0065365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4820464
• LogD (pH = 7.4): 2.4720948
• Log P: 2.4821749
• Molar Refractivity: 70.3986 cm^3
• Polarizability: 25.581404 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%