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

• ChemBase ID: 229783
• Molecular Formular: C17H12ClN3OS
• Molecular Mass: 341.81468
• Monoisotopic Mass: 341.0389607
• SMILES: C1(=C(N(C(=O)C1)c1ccc(cc1)Cl)N)c1nc2c(s1)cccc2
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)CC(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H12ClN3OS/c18-10-5-7-11(8-6-10)21-15(22)9-12(16(21)19)17-20-13-3-1-2-4-14(13)23-17/h1-8H,9,19H2
• InChIKey: SXDATDJWOZPUJP-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-2-one
• IUPAC Traditional name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-3H-pyrrol-2-one
• Synonyms: 5-Amino-4-benzothiazol-2-yl-1-(4-chloro-phenyl)-1,3-dihydro-pyrrol-2-one

Database IDs

• MDL Number: MFCD06660633
• PubChem SID: 164285693
• PubChem CID: 3546081

CALCULATED PROPERTIES

• Acid pKa: 12.275147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5922792
• LogD (pH = 7.4): 3.592609
• Log P: 3.592619
• Molar Refractivity: 99.691 cm^3
• Polarizability: 35.87639 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%