7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-6-propyl-4H-chromen-4-one

• ChemBase ID: 183671
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCC)O
• Canonical SMILES: CCCc1cc2c(cc1O)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C16H15NO3S/c1-3-4-10-5-11-14(6-13(10)18)20-7-12(15(11)19)16-17-9(2)8-21-16/h5-8,18H,3-4H2,1-2H3
• InChIKey: KUBDUANGTFMYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-6-propylchromen-4-one

Database IDs

• PubChem SID: 164239581
• PubChem CID: 5413075

CALCULATED PROPERTIES

• Acid pKa: 6.6800394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.576679
• LogD (pH = 7.4): 2.8236248
• Log P: 3.6042695
• Molar Refractivity: 81.2414 cm^3
• Polarizability: 30.88311 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds