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

• ChemBase ID: 229763
• Molecular Formular: C17H12ClN3OS
• Molecular Mass: 341.81468
• Monoisotopic Mass: 341.0389607
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)Cl)N)c1nc2c(s1)cccc2
• Canonical SMILES: Clc1ccc(cc1)N1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H12ClN3OS/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: YKCCVGGGFQWBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04063828
• PubChem SID: 164285673
• PubChem CID: 725151

CALCULATED PROPERTIES

• Acid pKa: 5.3854766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8602605
• LogD (pH = 7.4): 2.3033063
• Log P: 4.05553
• Molar Refractivity: 101.2272 cm^3
• Polarizability: 35.88424 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%