5-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 239608
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: c1(c2c(=O)[nH]c(=O)[nH]c2)nc2c(s1)cccc2
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H7N3O2S/c15-9-6(5-12-11(16)14-9)10-13-7-3-1-2-4-8(7)17-10/h1-5H,(H2,12,14,15,16)
• InChIKey: PRNNWWCWXKDWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(1,3-benzothiazol-2-yl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD02956545
• PubChem SID: 164295518
• PubChem CID: 6093551

CALCULATED PROPERTIES

• Acid pKa: 9.54461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3305286
• LogD (pH = 7.4): 1.3275013
• Log P: 1.3305676
• Molar Refractivity: 60.9693 cm^3
• Polarizability: 24.531513 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%