7-hydroxy-6-[(4-methoxyphenyl)methyl]-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 184485
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: n1c2n(c(=O)c(c1O)Cc1ccc(cc1)OC)CCS2
• Canonical SMILES: COc1ccc(cc1)Cc1c(O)nc2n(c1=O)CCS2
• InChI: InChI=1S/C14H14N2O3S/c1-19-10-4-2-9(3-5-10)8-11-12(17)15-14-16(13(11)18)6-7-20-14/h2-5,17H,6-8H2,1H3
• InChIKey: QDMDTHWVHGRNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-[(4-methoxyphenyl)methyl]-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-hydroxy-6-[(4-methoxyphenyl)methyl]-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Database IDs

• PubChem SID: 164240395
• PubChem CID: 928680

CALCULATED PROPERTIES

• Acid pKa: 7.5002604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6052184
• LogD (pH = 7.4): 2.355851
• Log P: 2.609536
• Molar Refractivity: 87.1947 cm^3
• Polarizability: 29.704613 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds