6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 181219
• Molecular Formular: C17H15NO4S
• Molecular Mass: 329.3703
• Monoisotopic Mass: 329.07217897
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C17H15NO4S/c1-4-11-5-12-16(6-15(11)22-10(3)19)21-7-13(17(12)20)14-8-23-9(2)18-14/h5-8H,4H2,1-3H3
• InChIKey: OZPWUAPSQDPYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164237129
• PubChem CID: 854582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0705245
• LogD (pH = 7.4): 3.070527
• Log P: 3.0705273
• Molar Refractivity: 85.7919 cm^3
• Polarizability: 32.889545 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds