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

• ChemBase ID: 251943
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1(nnc(s1)CCl)C(=O)NCc1ccccc1
• Canonical SMILES: ClCc1nnc(s1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C11H10ClN3OS/c12-6-9-14-15-11(17-9)10(16)13-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)
• InChIKey: MMJOGMFEHYNOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838480
• PubChem SID: 164307853
• PubChem CID: 8893253

CALCULATED PROPERTIES

• Acid pKa: 10.998419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5850335
• LogD (pH = 7.4): 1.5849378
• Log P: 1.5850348
• Molar Refractivity: 68.648 cm^3
• Polarizability: 25.283989 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%