3-(prop-2-en-1-yl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 250123
• Molecular Formular: C8H7N3OS2
• Molecular Mass: 225.29068
• Monoisotopic Mass: 225.00305386
• SMILES: c12c(sc(=S)n1CC=C)c(=O)[nH]cn2
• Canonical SMILES: C=CCn1c(=S)sc2c1nc[nH]c2=O
• InChI: InChI=1S/C8H7N3OS2/c1-2-3-11-6-5(14-8(11)13)7(12)10-4-9-6/h2,4H,1,3H2,(H,9,10,12)
• InChIKey: XMSJNOBHTISRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 3-allyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one

Database IDs

• MDL Number: MFCD03056467
• PubChem SID: 164306033
• PubChem CID: 373688

CALCULATED PROPERTIES

• Acid pKa: 11.377386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4086596
• LogD (pH = 7.4): 1.4086593
• Log P: 1.4087005
• Molar Refractivity: 71.0623 cm^3
• Polarizability: 23.152117 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%