(5E)-3-ethyl-5-[(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase ID: 227654
• Molecular Formular: C19H23NO8S2
• Molecular Mass: 457.51782
• Monoisotopic Mass: 457.0865087
• SMILES: N1(C(=S)S/C(=C/c2cc(c(O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)cc2)OC)/C1=O)CC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C\2/SC(=S)N(C2=O)CC)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C19H23NO8S2/c1-3-20-17(25)13(30-19(20)29)7-9-4-5-10(11(6-9)26-2)27-18-16(24)15(23)14(22)12(8-21)28-18/h4-7,12,14-16,18,21-24H,3,8H2,1-2H3/b13-7+/t12-,14+,15+,16-,18-/m1/s1
• InChIKey: VCOHZAWDBJQCFE-CIWVFNKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-ethyl-5-[(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5E)-3-ethyl-5-[(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Database IDs

• PubChem SID: 164283564
• PubChem CID: 71754779

CALCULATED PROPERTIES

• Acid pKa: 12.200015
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.5910078
• LogD (pH = 7.4): 0.59100103
• Log P: 0.5910079
• Molar Refractivity: 114.4457 cm^3
• Polarizability: 45.02596 Å^3
• Polar Surface Area: 128.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds