N-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]furan-2-carboxamide

• ChemBase ID: 229795
• Molecular Formular: C16H12N4O3S
• Molecular Mass: 340.35648
• Monoisotopic Mass: 340.06301126
• SMILES: C1(=C(N(NC(=O)c2occc2)CC1=O)N)c1nc2c(s1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c(s1)cccc2)N)NC(=O)c1ccco1
• InChI: InChI=1S/C16H12N4O3S/c17-14-13(16-18-9-4-1-2-6-12(9)24-16)10(21)8-20(14)19-15(22)11-5-3-7-23-11/h1-7H,8,17H2,(H,19,22)
• InChIKey: PYHJJOQYRGDXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-amino-3-(1,3-benzothiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]furan-2-carboxamide
• Synonyms: Furan-2-carboxylic acid (5-amino-4-benzothiazol-2-yl-3-oxo-2,3-dihydro-pyrrol-1-yl)-amide

Database IDs

• MDL Number: MFCD02713575
• PubChem SID: 164285705
• PubChem CID: 2332037

CALCULATED PROPERTIES

• Acid pKa: 5.8774667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3900099
• LogD (pH = 7.4): 0.025798682
• Log P: 1.5419538
• Molar Refractivity: 96.5565 cm^3
• Polarizability: 33.78261 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%