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

• ChemBase ID: 229782
• Molecular Formular: C17H13N3OS
• Molecular Mass: 307.36962
• Monoisotopic Mass: 307.07793305
• SMILES: C1(=C(N(C(=O)C1)c1ccccc1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CC(=C(N1c1ccccc1)N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H13N3OS/c18-16-12(17-19-13-8-4-5-9-14(13)22-17)10-15(21)20(16)11-6-2-1-3-7-11/h1-9H,10,18H2
• InChIKey: PHMRVVVXZGHVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150698
• PubChem SID: 164285692
• PubChem CID: 2342047

CALCULATED PROPERTIES

• Acid pKa: 12.27509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.988229
• LogD (pH = 7.4): 2.9885643
• Log P: 2.9885743
• Molar Refractivity: 94.8862 cm^3
• Polarizability: 34.02115 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%