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

• ChemBase ID: 183462
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1C)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)C
• InChI: InChI=1S/C16H15NO3S/c1-4-10-5-11-13(6-12(10)18)20-9(3)14(15(11)19)16-17-8(2)7-21-16/h5-7,18H,4H2,1-3H3
• InChIKey: LHOJKLKIPLKANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239372
• PubChem CID: 5413088

CALCULATED PROPERTIES

• Acid pKa: 6.6844616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3344538
• LogD (pH = 7.4): 2.5846796
• Log P: 3.3617737
• Molar Refractivity: 82.4595 cm^3
• Polarizability: 30.883085 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds