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

• ChemBase ID: 229762
• Molecular Formular: C17H12FN3OS
• Molecular Mass: 325.3600832
• Monoisotopic Mass: 325.06851124
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)F)N)c1nc2c(s1)cccc2
• Canonical SMILES: Fc1ccc(cc1)N1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H12FN3OS/c18-10-5-7-11(8-6-10)21-9-13(22)15(16(21)19)17-20-12-3-1-2-4-14(12)23-17/h1-8H,9,19H2
• InChIKey: AOUAADFCYOJINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-2H-pyrrol-3-one
• Synonyms: 5-Amino-4-benzothiazol-2-yl-1-(4-fluoro-phenyl)-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD03268085
• PubChem SID: 164285672
• PubChem CID: 769078

CALCULATED PROPERTIES

• Acid pKa: 5.3863606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3857114
• LogD (pH = 7.4): 1.831733
• Log P: 3.580555
• Molar Refractivity: 96.6388 cm^3
• Polarizability: 33.688118 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%