N-[2-(2-chlorophenyl)ethyl]-2-(furan-2-amido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 323010
• Molecular Formular: C21H18ClN3O4S
• Molecular Mass: 443.90332
• Monoisotopic Mass: 443.07065475
• SMILES: c12c(nc(s1)NC(=O)c1occc1)CC(C(=O)NCCc1c(Cl)cccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H18ClN3O4S/c22-14-5-2-1-4-12(14)7-8-23-19(27)13-10-15-18(16(26)11-13)30-21(24-15)25-20(28)17-6-3-9-29-17/h1-6,9,13H,7-8,10-11H2,(H,23,27)(H,24,25,28)
• InChIKey: GNDHULRXSFYIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-2-(furan-2-amido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-2-(furan-2-amido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-2-(2-furoylamino)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.589968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0392776
• LogD (pH = 7.4): 3.0366557
• Log P: 3.0393112
• Molar Refractivity: 113.4243 cm^3
• Polarizability: 42.62454 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -5.01
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6