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

• ChemBase ID: 122643
• Molecular Formular: C19H17N3OS
• Molecular Mass: 335.42278
• Monoisotopic Mass: 335.10923318
• SMILES: C1(=C(N(CC1=O)CCc1ccccc1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)CCc1ccccc1
• InChI: InChI=1S/C19H17N3OS/c20-18-17(19-21-14-8-4-5-9-16(14)24-19)15(23)12-22(18)11-10-13-6-2-1-3-7-13/h1-9H,10-12,20H2
• InChIKey: LLSLSHBHLUJZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216996
• PubChem CID: 725162

CALCULATED PROPERTIES

• Acid pKa: 4.659603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0590043
• LogD (pH = 7.4): 1.472643
• Log P: 3.8316538
• Molar Refractivity: 105.2915 cm^3
• Polarizability: 37.64877 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true