ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-6-ethyl-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191127
• Molecular Formular: C25H21NO8S
• Molecular Mass: 495.50114
• Monoisotopic Mass: 495.09878764
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)cc(c(c2)OC(=O)C(=O)OCC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Oc1cc2oc(C(=O)OCC)c(c(=O)c2cc1CC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H21NO8S/c1-4-13-11-14-17(12-16(13)34-25(30)24(29)32-6-3)33-21(23(28)31-5-2)19(20(14)27)22-26-15-9-7-8-10-18(15)35-22/h7-12H,4-6H2,1-3H3
• InChIKey: MPWXLVUWHLBJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-6-ethyl-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(1,3-benzothiazol-2-yl)-7-[(2-ethoxy-2-oxoacetyl)oxy]-6-ethyl-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247037
• PubChem CID: 1593877

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.713215
• Log P: 5.713215
• Molar Refractivity: 125.1983 cm^3
• Polarizability: 49.414646 Å^3
• Polar Surface Area: 118.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.713215

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds