2-(2-{[3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase ID: 199086
• Molecular Formular: C20H20N2O6S
• Molecular Mass: 416.4476
• Monoisotopic Mass: 416.10420737
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OCC(=O)NC(C(=O)O)CCC)cc2
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C20H20N2O6S/c1-3-4-15(20(25)26)22-18(23)9-27-12-5-6-13-17(7-12)28-8-14(19(13)24)16-10-29-11(2)21-16/h5-8,10,15H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: FELXDYZMOAIMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC Traditional name: 2-(2-{[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxy}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164254996
• PubChem CID: 3763110

CALCULATED PROPERTIES

• Acid pKa: 3.2185025
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.0042442116
• LogD (pH = 7.4): -1.1860708
• Log P: 2.2561603
• Molar Refractivity: 103.9875 cm^3
• Polarizability: 40.22891 Å^3
• Polar Surface Area: 114.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds