5-amino-1-(2-methoxyethyl)-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 123544
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: C1(=C(N(CC1=O)CCOC)N)c1nc(cs1)C
• Canonical SMILES: COCCN1CC(=O)C(=C1N)c1scc(n1)C
• InChI: InChI=1S/C11H15N3O2S/c1-7-6-17-11(13-7)9-8(15)5-14(10(9)12)3-4-16-2/h6H,3-5,12H2,1-2H3
• InChIKey: XJWMMMGINPZVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-methoxyethyl)-4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-1-(2-methoxyethyl)-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-one
• Synonyms: 5-amino-1-(2-methoxyethyl)-4-(4-methylthiazol-2-yl)-1H-pyrrol-3(2H)-one

Database IDs

• PubChem SID: 162217897
• PubChem CID: 17603209

CALCULATED PROPERTIES

• Acid pKa: 5.2607307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13588189
• LogD (pH = 7.4): -1.4939681
• Log P: 0.5816576
• Molar Refractivity: 75.6966 cm^3
• Polarizability: 24.961292 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true