2-(2-chloro-6-fluorobenzamido)-N-[(3,5-difluorophenyl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 355614
• Molecular Formular: C22H15ClF3N3O3S
• Molecular Mass: 493.8860096
• Monoisotopic Mass: 493.0474747
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)NCc1cc(cc(c1)F)F)CC2=O
• Canonical SMILES: Fc1cc(CNC(=O)C2CC(=O)c3c(C2)nc(s3)NC(=O)c2c(F)cccc2Cl)cc(c1)F
• InChI: InChI=1S/C22H15ClF3N3O3S/c23-14-2-1-3-15(26)18(14)21(32)29-22-28-16-6-11(7-17(30)19(16)33-22)20(31)27-9-10-4-12(24)8-13(25)5-10/h1-5,8,11H,6-7,9H2,(H,27,31)(H,28,29,32)
• InChIKey: KHTUFXDEVVGNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorobenzamido)-N-[(3,5-difluorophenyl)methyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorobenzamido)-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-[(2-chloro-6-fluorobenzoyl)amino]-N-(3,5-difluorobenzyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.118484
• LogD (pH = 7.4): 4.116507
• Log P: 4.1185093
• Molar Refractivity: 116.9276 cm^3
• Polarizability: 43.163258 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -6.51
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5