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

• ChemBase ID: 182505
• Molecular Formular: C17H15NO5S
• Molecular Mass: 345.3697
• Monoisotopic Mass: 345.06709359
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)OC
• Canonical SMILES: COC(=O)Oc1cc2occ(c(=O)c2cc1CC)c1csc(n1)C
• InChI: InChI=1S/C17H15NO5S/c1-4-10-5-11-15(6-14(10)23-17(20)21-3)22-7-12(16(11)19)13-8-24-9(2)18-13/h5-8H,4H2,1-3H3
• InChIKey: FMWHOTPHMSBQKC-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 methyl carbonate
• IUPAC Traditional name: 6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl methyl carbonate

Database IDs

• PubChem SID: 164238415
• PubChem CID: 928035

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6898155
• LogD (pH = 7.4): 3.6898184
• Log P: 3.6898184
• Molar Refractivity: 87.4155 cm^3
• Polarizability: 33.618996 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds