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

• ChemBase ID: 183559
• Molecular Formular: C14H11NO4S
• Molecular Mass: 289.30644
• Monoisotopic Mass: 289.04087884
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)O)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1c(C)oc2c(c1=O)ccc(c2O)O
• InChI: InChI=1S/C14H11NO4S/c1-6-11(9-5-20-7(2)15-9)12(17)8-3-4-10(16)13(18)14(8)19-6/h3-5,16,18H,1-2H3
• InChIKey: AOCKFCNJNJXNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239469
• PubChem CID: 5420866

CALCULATED PROPERTIES

• Acid pKa: 6.6666946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0718205
• LogD (pH = 7.4): 1.3109232
• Log P: 2.1002183
• Molar Refractivity: 74.7982 cm^3
• Polarizability: 27.93842 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds