ethyl 3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226778
• Molecular Formular: C20H20N2O5S
• Molecular Mass: 400.4482
• Monoisotopic Mass: 400.10929275
• SMILES: c12c(OC(C1c1sc(nc1C)N(C)C)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1sc(nc1C)N(C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H20N2O5S/c1-5-25-19(24)16-13(17-10(2)21-20(28-17)22(3)4)14-15(27-16)11-8-6-7-9-12(11)26-18(14)23/h6-9,13,16H,5H2,1-4H3
• InChIKey: DZKUOXUUBOVHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282688
• PubChem CID: 71753930

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4702349
• LogD (pH = 7.4): 2.470963
• Log P: 2.4709723
• Molar Refractivity: 104.2729 cm^3
• Polarizability: 39.649055 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds