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

• ChemBase ID: 122645
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C1(=C(N(CC1=O)CC1OCCC1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)CC1CCCO1
• InChI: InChI=1S/C16H17N3O2S/c17-15-14(16-18-11-5-1-2-6-13(11)22-16)12(20)9-19(15)8-10-4-3-7-21-10/h1-2,5-6,10H,3-4,7-9,17H2
• InChIKey: WITCQHXMUAKCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216998
• PubChem CID: 16461774

CALCULATED PROPERTIES

• Acid pKa: 4.9383197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7138273
• LogD (pH = 7.4): 0.065570325
• Log P: 2.397285
• Molar Refractivity: 94.1786 cm^3
• Polarizability: 33.611942 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true