5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N'-[(pentafluorophenyl)methylidene]pentanehydrazide

• ChemBase ID: 94613
• Molecular Formular: C17H17F5N4O2S
• Molecular Mass: 436.399496
• Monoisotopic Mass: 436.0992379
• SMILES: S1C[C@H]2[C@@H]([C@H]1CCCCC(=O)N/N=C/c1c(c(c(c(c1F)F)F)F)F)NC(=O)N2
• Canonical SMILES: O=C(N/N=C/c1c(F)c(F)c(c(c1F)F)F)CCCC[C@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C17H17F5N4O2S/c18-11-7(12(19)14(21)15(22)13(11)20)5-23-26-10(27)4-2-1-3-9-16-8(6-29-9)24-17(28)25-16/h5,8-9,16H,1-4,6H2,(H,26,27)(H2,24,25,28)/t8-,9+,16-/m0/s1
• InChIKey: SUBCRWHUPDUERG-DRTKUVKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N'-[(pentafluorophenyl)methylidene]pentanehydrazide
• IUPAC Traditional name: 5-[(3aS,4R,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N'-[(pentafluorophenyl)methylidene]pentanehydrazide
• Synonyms: Biotinpentafluorohydrazone

Database IDs

• MDL Number: MFCD09258941
• PubChem SID: 162081267
• PubChem CID: 71299607

CALCULATED PROPERTIES

• Acid pKa: 11.82067
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3652391
• LogD (pH = 7.4): 2.3652248
• Log P: 2.3652394
• Molar Refractivity: 96.0542 cm^3
• Polarizability: 35.424313 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store Cold