3-(4-methyl-1,3-thiazol-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 207676
• Molecular Formular: C19H19NO8S
• Molecular Mass: 421.42106
• Monoisotopic Mass: 421.08313757
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)cc2
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2scc(n2)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H19NO8S/c1-8-7-29-18(20-8)11-6-26-12-4-9(2-3-10(12)14(11)22)27-19-17(25)16(24)15(23)13(5-21)28-19/h2-4,6-7,13,15-17,19,21,23-25H,5H2,1H3/t13-,15-,16+,17-,19-/m1/s1
• InChIKey: KPYJUZGASBQBNI-WIMVFMHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-2-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164263586
• PubChem CID: 16401897

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.06635784
• LogD (pH = 7.4): -0.0663641
• Log P: -0.066357225
• Molar Refractivity: 99.1426 cm^3
• Polarizability: 39.2055 Å^3
• Polar Surface Area: 138.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds