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

• ChemBase ID: 122383
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: C1(=C(N(CC1=O)Cc1occc1)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)Cc1ccco1
• InChI: InChI=1S/C16H13N3O2S/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/h1-7H,8-9,17H2
• InChIKey: WHAMGDJGAMPYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216736
• PubChem CID: 725158

CALCULATED PROPERTIES

• Acid pKa: 5.2483716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3112159
• LogD (pH = 7.4): 0.67871684
• Log P: 2.7634158
• Molar Refractivity: 92.9274 cm^3
• Polarizability: 32.73823 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true