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

• ChemBase ID: 122644
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: C1(=C(N(CC1=O)CCCOC)N)c1nc2c(s1)cccc2
• Canonical SMILES: COCCCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H17N3O2S/c1-20-8-4-7-18-9-11(19)13(14(18)16)15-17-10-5-2-3-6-12(10)21-15/h2-3,5-6H,4,7-9,16H2,1H3
• InChIKey: ONFGHVYXJJXFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216997
• PubChem CID: 7454189

CALCULATED PROPERTIES

• Acid pKa: 4.81336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2002797
• LogD (pH = 7.4): -0.42926797
• Log P: 1.9916803
• Molar Refractivity: 91.8328 cm^3
• Polarizability: 32.497818 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true