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

• ChemBase ID: 229761
• Molecular Formular: C18H15N3O2S
• Molecular Mass: 337.3956
• Monoisotopic Mass: 337.08849774
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)OC)N)c1nc2c(s1)cccc2
• Canonical SMILES: COc1ccc(cc1)N1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N3O2S/c1-23-12-8-6-11(7-9-12)21-10-14(22)16(17(21)19)18-20-13-4-2-3-5-15(13)24-18/h2-9H,10,19H2,1H3
• InChIKey: BJECUPMXYARYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02699236
• PubChem SID: 164285671
• PubChem CID: 725152

CALCULATED PROPERTIES

• Acid pKa: 3.8117948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0332801
• LogD (pH = 7.4): 1.4831066
• Log P: 3.2347987
• Molar Refractivity: 102.8856 cm^3
• Polarizability: 36.547768 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%