methyl (2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 201541
• Molecular Formular: C24H26N2O6S
• Molecular Mass: 470.53804
• Monoisotopic Mass: 470.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N1[C@@H](C(=O)OC)CCC1)C)c(c2)CC
• Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C)C
• InChI: InChI=1S/C24H26N2O6S/c1-5-15-9-16-20(31-11-17(21(16)27)22-25-13(2)12-33-22)10-19(15)32-14(3)23(28)26-8-6-7-18(26)24(29)30-4/h9-12,14,18H,5-8H2,1-4H3/t14?,18-/m1/s1
• InChIKey: CCQRSWKCKXJMMB-XPKAQORNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2R)-1-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanoyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164257451
• PubChem CID: 16399874

CALCULATED PROPERTIES

• Acid pKa: 17.161694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2343826
• LogD (pH = 7.4): 3.234383
• Log P: 3.234383
• Molar Refractivity: 121.4568 cm^3
• Polarizability: 47.00101 Å^3
• Polar Surface Area: 95.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds