2-{2',5'-dioxo-6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidine]-1'-yl}acetic acid

• ChemBase ID: 251441
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: N1(C(=O)C2(NC1=O)c1c(scc1)CCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2(NC1=O)CCCc1c2ccs1
• InChI: InChI=1S/C12H12N2O4S/c15-9(16)6-14-10(17)12(13-11(14)18)4-1-2-8-7(12)3-5-19-8/h3,5H,1-2,4,6H2,(H,13,18)(H,15,16)
• InChIKey: ZPPSATLMFXJHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2',5'-dioxo-6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidine]-1'-yl}acetic acid
• IUPAC Traditional name: 2',5'-dioxo-6,7-dihydro-5H-spiro[1-benzothiophene-4,4'-imidazolidine]-1'-ylacetic acid
• Synonyms: (2',5'-dioxo-6,7-dihydro-1'H,5H-spiro[1-benzothiophene-4,4'-imidazolidin]-1'-yl)acetic acid

Database IDs

• MDL Number: MFCD08444096
• PubChem SID: 164307351
• PubChem CID: 16226861

CALCULATED PROPERTIES

• Acid pKa: 4.1118207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29673535
• LogD (pH = 7.4): -1.9859426
• Log P: 1.1057334
• Molar Refractivity: 65.9055 cm^3
• Polarizability: 25.30635 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%