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

• ChemBase ID: 229731
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: C1(=C(N(C(=O)C1)c1ccc(C(C)(C)C)cc1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CC(=C(N1c1ccc(cc1)C(C)(C)C)N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N3OS/c1-21(2,3)13-8-10-14(11-9-13)24-18(25)12-15(19(24)22)20-23-16-6-4-5-7-17(16)26-20/h4-11H,12,22H2,1-3H3
• InChIKey: UETUQUCBIQRTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03477342
• PubChem SID: 164285641
• PubChem CID: 2348536

CALCULATED PROPERTIES

• Acid pKa: 12.276519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.533273
• LogD (pH = 7.4): 4.5336204
• Log P: 4.5336304
• Molar Refractivity: 113.5521 cm^3
• Polarizability: 41.317505 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%