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

• ChemBase ID: 184888
• Molecular Formular: C22H20F6N2O8S
• Molecular Mass: 586.4582192
• Monoisotopic Mass: 586.08445593
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CCC)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.CCCc1cc2c(cc1OC(=O)CN)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C18H18N2O4S.2C2HF3O2/c1-3-4-11-5-12-16(6-15(11)24-17(21)7-19)23-8-13(18(12)22)14-9-25-10(2)20-14;2*3-2(4,5)1(6)7/h5-6,8-9H,3-4,7,19H2,1-2H3;2*(H,6,7)
• InChIKey: JAMOTIJMIFLMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240798
• PubChem CID: 52993406

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3457602
• LogD (pH = 7.4): 2.5074472
• Log P: 2.590966
• Molar Refractivity: 93.7526 cm^3
• Polarizability: 36.251495 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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