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

• ChemBase ID: 181276
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)C)OC
• Canonical SMILES: COc1cc2occ(c(=O)c2cc1C)c1csc(n1)C
• InChI: InChI=1S/C15H13NO3S/c1-8-4-10-14(5-13(8)18-3)19-6-11(15(10)17)12-7-20-9(2)16-12/h4-7H,1-3H3
• InChIKey: BHAGKOHFMWAUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237186
• PubChem CID: 854587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8610237
• LogD (pH = 7.4): 2.8610263
• Log P: 2.8610263
• Molar Refractivity: 76.5217 cm^3
• Polarizability: 29.117647 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds