N-{5-acetamido-7-oxo-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl}acetamide

• ChemBase ID: 166737
• Molecular Formular: C9H9N5O3S
• Molecular Mass: 267.26446
• Monoisotopic Mass: 267.04261017
• SMILES: c1(=O)[nH]c(nc2c1sc(n2)NC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1sc2c(n1)nc([nH]c2=O)NC(=O)C
• InChI: InChI=1S/C9H9N5O3S/c1-3(15)10-8-12-6-5(7(17)14-8)18-9(13-6)11-4(2)16/h1-2H3,(H3,10,11,12,13,14,15,16,17)
• InChIKey: XXFOPDRLCKTSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-acetamido-7-oxo-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl}acetamide
• IUPAC Traditional name: N-{5-acetamido-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl}acetamide
• Synonyms: N,N'-(7-Hydroxythiazolo[4,5-d]pyrimidine-2,5-diyl)bis-acetamide; 2,5-Diacetamido-2,3-dihydrothiazolo[4,5-d]pyrimidine-7-(6H)-one

Database IDs

• CAS Number: 22365-29-3
• PubChem SID: 162260870
• PubChem CID: 29977749

CALCULATED PROPERTIES

• Acid pKa: 9.100281
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2639434
• LogD (pH = 7.4): -0.27145466
• Log P: -0.26384664
• Molar Refractivity: 65.2748 cm^3
• Polarizability: 22.873611 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Sodium Hydroxide Soln.
• Apperance: Tan Solid
• Melting Point: >300°C