ethyl 3-{[2-(2-chloro-6-fluorobenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}propanoate

• ChemBase ID: 725873
• Molecular Formular: C20H19ClFN3O5S
• Molecular Mass: 467.8983632
• Monoisotopic Mass: 467.07179762
• SMILES: c12c(nc(NC(=O)c3c(F)cccc3Cl)s1)CC(C(=O)NCCC(=O)OCC)CC2=O
• Canonical SMILES: CCOC(=O)CCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C20H19ClFN3O5S/c1-2-30-15(27)6-7-23-18(28)10-8-13-17(14(26)9-10)31-20(24-13)25-19(29)16-11(21)4-3-5-12(16)22/h3-5,10H,2,6-9H2,1H3,(H,23,28)(H,24,25,29)
• InChIKey: VVELTQOMHYNOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(2-chloro-6-fluorobenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}propanoate
• IUPAC Traditional name: ethyl 3-{[2-(2-chloro-6-fluorobenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-5-yl]formamido}propanoate
• Synonyms: ethyl N-({2-[(2-chloro-6-fluorobenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.326305
• LogD (pH = 7.4): 2.3243308
• Log P: 2.3263302
• Molar Refractivity: 112.1839 cm^3
• Polarizability: 42.3088 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -5.81
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 6