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

• ChemBase ID: 182591
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1coc2c(c1=O)c(O)cc(c2)C
• InChI: InChI=1S/C14H11NO3S/c1-7-3-11(16)13-12(4-7)18-5-9(14(13)17)10-6-19-8(2)15-10/h3-6,16H,1-2H3
• InChIKey: PHUIEDUCLXOPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one

Database IDs

• PubChem SID: 164238501
• PubChem CID: 5403337

CALCULATED PROPERTIES

• Acid pKa: 8.690823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3648517
• LogD (pH = 7.4): 3.3436184
• Log P: 3.3651323
• Molar Refractivity: 72.0394 cm^3
• Polarizability: 27.216967 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds