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

• ChemBase ID: 183338
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)C)c1ncsc1
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(c(c2=O)c1cscn1)C
• InChI: InChI=1S/C14H11NO3S/c1-7-3-10(16)13-11(4-7)18-8(2)12(14(13)17)9-5-19-6-15-9/h3-6,16H,1-2H3
• InChIKey: SWSGVBLQEWDBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239248
• PubChem CID: 5420859

CALCULATED PROPERTIES

• Acid pKa: 8.682151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4438565
• LogD (pH = 7.4): 3.4222038
• Log P: 3.4441402
• Molar Refractivity: 73.4178 cm^3
• Polarizability: 27.295668 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