6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-2-[(2R)-pyrrolidin-2-yl]-4H-chromen-4-one; bis(trifluoroacetic acid)

• ChemBase ID: 183876
• Molecular Formular: C23H22F6N2O7S
• Molecular Mass: 584.4853992
• Monoisotopic Mass: 584.10519137
• SMILES: c1(c2nc(cs2)C)c(oc2c(c1=O)cc(c(c2)O)CC)[C@@H]1NCCC1.C(C(=O)O)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)[C@H]1CCCN1
• InChI: InChI=1S/C19H20N2O3S.2C2HF3O2/c1-3-11-7-12-15(8-14(11)22)24-18(13-5-4-6-20-13)16(17(12)23)19-21-10(2)9-25-19;2*3-2(4,5)1(6)7/h7-9,13,20,22H,3-6H2,1-2H3;2*(H,6,7)/t13-;;/m1../s1
• InChIKey: WHCOJPYGBYJXNI-FFXKMJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-2-[(2R)-pyrrolidin-2-yl]-4H-chromen-4-one; bis(trifluoroacetic acid)
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-2-[(2R)-pyrrolidin-2-yl]chromen-4-one; bis(trifluoroacetic acid)

Database IDs

• PubChem SID: 164239786
• PubChem CID: 52993335

CALCULATED PROPERTIES

• Acid pKa: 6.660417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8531604
• LogD (pH = 7.4): 1.9244798
• Log P: 1.9694362
• Molar Refractivity: 97.6465 cm^3
• Polarizability: 37.19975 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COOH
• Classification: Rare Derivatives of Natural Compounds