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

• ChemBase ID: 122641
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: C1(=C(N(CC1=O)CCC)N)c1nc2c(s1)cccc2
• Canonical SMILES: CCCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15N3OS/c1-2-7-17-8-10(18)12(13(17)15)14-16-9-5-3-4-6-11(9)19-14/h3-6H,2,7-8,15H2,1H3
• InChIKey: BTRUKYGOJDGLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-propyl-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1,3-benzothiazol-2-yl)-1-propyl-2H-pyrrol-3-one
• Synonyms: 5-amino-4-(benzo[d]thiazol-2-yl)-1-propyl-1H-pyrrol-3(2H)-one

Database IDs

• PubChem SID: 162216994
• PubChem CID: 17571615

CALCULATED PROPERTIES

• Acid pKa: 4.7309012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9920784
• LogD (pH = 7.4): 0.38280788
• Log P: 2.8580265
• Molar Refractivity: 85.1965 cm^3
• Polarizability: 29.961576 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true