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

• ChemBase ID: 122382
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: C1(=C(N(CC1=O)CCOC)N)c1nc2c(s1)cccc2
• Canonical SMILES: COCCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15N3O2S/c1-19-7-6-17-8-10(18)12(13(17)15)14-16-9-4-2-3-5-11(9)20-14/h2-5H,6-8,15H2,1H3
• InChIKey: PTBZHHCXBJEWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-2H-pyrrol-3-one
• Synonyms: 5-amino-4-(benzo[d]thiazol-2-yl)-1-(2-methoxyethyl)-1H-pyrrol-3(2H)-one

Database IDs

• PubChem SID: 162216735
• PubChem CID: 16394904

CALCULATED PROPERTIES

• Acid pKa: 5.02451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3172877
• LogD (pH = 7.4): -0.3351111
• Log P: 1.9317206
• Molar Refractivity: 86.9674 cm^3
• Polarizability: 30.658264 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true