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

• ChemBase ID: 229733
• Molecular Formular: C18H15N3OS
• Molecular Mass: 321.3962
• Monoisotopic Mass: 321.09358312
• SMILES: C1(=C(N(C(=O)C1)c1ccc(cc1)C)N)c1nc2c(s1)cccc2
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)CC(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N3OS/c1-11-6-8-12(9-7-11)21-16(22)10-13(17(21)19)18-20-14-4-2-3-5-15(14)23-18/h2-9H,10,19H2,1H3
• InChIKey: UVKPLMBMMLBXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660608
• PubChem SID: 164285643
• PubChem CID: 4868332

CALCULATED PROPERTIES

• Acid pKa: 12.276954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.501634
• LogD (pH = 7.4): 3.5019853
• Log P: 3.5019958
• Molar Refractivity: 99.9274 cm^3
• Polarizability: 35.786423 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%