ethyl 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 223518
• Molecular Formular: C22H20N2O6S
• Molecular Mass: 440.469
• Monoisotopic Mass: 440.10420737
• SMILES: c1(sc(nc1C)NC(=O)Cc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H20N2O6S/c1-5-28-21(27)19-12(4)23-22(31-19)24-18(25)7-15-11(3)14-6-13-10(2)9-29-16(13)8-17(14)30-20(15)26/h6,8-9H,5,7H2,1-4H3,(H,23,24,25)
• InChIKey: LFHSHSWDZGDLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164279428
• PubChem CID: 49652286

CALCULATED PROPERTIES

• Acid pKa: 10.299453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6766088
• LogD (pH = 7.4): 3.6760833
• Log P: 3.6766155
• Molar Refractivity: 114.4449 cm^3
• Polarizability: 44.046467 Å^3
• Polar Surface Area: 107.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds