2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 183746
• Molecular Formular: C17H15NO4S
• Molecular Mass: 329.3703
• Monoisotopic Mass: 329.07217897
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(cc2C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(C)c2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H15NO4S/c1-8-5-12(22-11(4)19)6-14-15(8)17(20)16(9(2)21-14)13-7-23-10(3)18-13/h5-7H,1-4H3
• InChIKey: CEKBQQSVFKKWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164239656
• PubChem CID: 928451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8280287
• LogD (pH = 7.4): 2.8280313
• Log P: 2.8280313
• Molar Refractivity: 87.01 cm^3
• Polarizability: 32.890602 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds