ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-8-methyl-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 190749
• Molecular Formular: C24H19NO8S
• Molecular Mass: 481.47456
• Monoisotopic Mass: 481.08313757
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(=O)OCC
• InChI: InChI=1S/C24H19NO8S/c1-4-30-22(27)20-17(21-25-14-8-6-7-9-16(14)34-21)18(26)13-10-11-15(12(3)19(13)33-20)32-24(29)23(28)31-5-2/h6-11H,4-5H2,1-3H3
• InChIKey: TZRJJDOHTSAZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-8-methyl-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-8-methyl-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164246659
• PubChem CID: 1612323

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2686462
• LogD (pH = 7.4): 5.2686462
• Log P: 5.2686462
• Molar Refractivity: 120.5973 cm^3
• Polarizability: 47.584972 Å^3
• Polar Surface Area: 118.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds