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

• ChemBase ID: 185089
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C14H11NO3S/c1-7-13(11-6-19-8(2)15-11)14(17)10-4-3-9(16)5-12(10)18-7/h3-6,16H,1-2H3
• InChIKey: MJCKCCIARMUASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240999
• PubChem CID: 5420905

CALCULATED PROPERTIES

• Acid pKa: 6.440545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.356982
• LogD (pH = 7.4): 1.4259053
• Log P: 2.4037836
• Molar Refractivity: 72.8173 cm^3
• Polarizability: 27.288443 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds