7,8-dihydroxy-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 184950
• Molecular Formular: C13H9NO4S
• Molecular Mass: 275.27986
• Monoisotopic Mass: 275.02522877
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)c(c(cc2)O)O
• Canonical SMILES: Cc1scc(n1)c1coc2c(c1=O)ccc(c2O)O
• InChI: InChI=1S/C13H9NO4S/c1-6-14-9(5-19-6)8-4-18-13-7(11(8)16)2-3-10(15)12(13)17/h2-5,15,17H,1H3
• InChIKey: VMVYMIWOVFQGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7,8-dihydroxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one

Database IDs

• PubChem SID: 164240860
• PubChem CID: 5734207

CALCULATED PROPERTIES

• Acid pKa: 6.6748567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8702592
• LogD (pH = 7.4): 1.1153848
• Log P: 1.8981456
• Molar Refractivity: 68.9791 cm^3
• Polarizability: 26.11176 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds