ethyl 2-[2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 223326
• Molecular Formular: C23H22N2O6S
• Molecular Mass: 454.49558
• Monoisotopic Mass: 454.11985743
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1nc(CC(=O)OCC)cs1)C)cc1c(c2C)occ1C
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H22N2O6S/c1-5-29-19(27)6-14-10-32-23(24-14)25-18(26)8-17-12(3)16-7-15-11(2)9-30-20(15)13(4)21(16)31-22(17)28/h7,9-10H,5-6,8H2,1-4H3,(H,24,25,26)
• InChIKey: SJGOITMQQJJHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate

Database IDs

• PubChem SID: 164279236
• PubChem CID: 49652138

CALCULATED PROPERTIES

• Acid pKa: 10.375755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.092237
• LogD (pH = 7.4): 4.0917945
• Log P: 4.092243
• Molar Refractivity: 118.7899 cm^3
• Polarizability: 45.887825 Å^3
• Polar Surface Area: 107.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds