2,2,2-trichloro-N-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}acetamide

• ChemBase ID: 85944
• Molecular Formular: C11H8Cl3N3OS
• Molecular Mass: 336.62472
• Monoisotopic Mass: 334.94536593
• SMILES: n1nc(cs1)c1ccc(cc1)CNC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)NCc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C11H8Cl3N3OS/c12-11(13,14)10(18)15-5-7-1-3-8(4-2-7)9-6-19-17-16-9/h1-4,6H,5H2,(H,15,18)
• InChIKey: RNYQYENWTLJOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}acetamide
• Synonyms: 2,2,2-trichloro-N-[4-(1,2,3-thiadiazol-4-yl)benzyl]acetamide

Database IDs

• MDL Number: MFCD01934420
• PubChem SID: 162073060
• PubChem CID: 2796867

CALCULATED PROPERTIES

• Acid pKa: 6.2607837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2310987
• LogD (pH = 7.4): 2.5325794
• Log P: 3.2920625
• Molar Refractivity: 78.552 cm^3
• Polarizability: 30.578947 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true