bis(trifluoroacetic acid) 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-aminoacetate

• ChemBase ID: 181737
• Molecular Formular: C21H18F6N2O8S
• Molecular Mass: 572.4316392
• Monoisotopic Mass: 572.06880587
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)CN.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.NCC(=O)Oc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C
• InChI: InChI=1S/C17H16N2O4S.2C2HF3O2/c1-3-10-4-11-14(5-13(10)23-15(20)6-18)22-7-12(16(11)21)17-19-9(2)8-24-17;2*3-2(4,5)1(6)7/h4-5,7-8H,3,6,18H2,1-2H3;2*(H,6,7)
• InChIKey: RMFKWAWRPQCPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(trifluoroacetic acid) 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-aminoacetate
• IUPAC Traditional name: bis(trifluoroacetic acid) 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl 2-aminoacetate

Database IDs

• PubChem SID: 164237647
• PubChem CID: 52993207

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90119374
• LogD (pH = 7.4): 2.0628786
• Log P: 2.1463974
• Molar Refractivity: 89.1516 cm^3
• Polarizability: 34.42032 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COOH
• Classification: Derivatives & analogs of Natural Compounds