2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 95626
• Molecular Formular: C11H5BrF3N5O5S2
• Molecular Mass: 488.2171096
• Monoisotopic Mass: 486.88675695
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Sc1nnc(s1)NC(=O)CBr)[O-]
• Canonical SMILES: BrCC(=O)Nc1nnc(s1)Sc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C11H5BrF3N5O5S2/c12-3-7(21)16-9-17-18-10(27-9)26-8-5(19(22)23)1-4(11(13,14)15)2-6(8)20(24)25/h1-2H,3H2,(H,16,17,21)
• InChIKey: LUQXYNOZQSKHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-bromo-N-(5-{[2,6-dinitro-4-(trifluoromethyl)phenyl]thio}-1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD01935174
• PubChem SID: 162082275
• PubChem CID: 2780125

CALCULATED PROPERTIES

• Acid pKa: 10.265023
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0239005
• LogD (pH = 7.4): 4.023345
• Log P: 4.0239077
• Molar Refractivity: 96.2427 cm^3
• Polarizability: 33.523212 Å^3
• Polar Surface Area: 146.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true