2-{5-oxo-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazolin-3-yl}acetic acid

• ChemBase ID: 115236
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: n12c(nc3c(c1=O)CCCC3)SCC2CC(=O)O
• Canonical SMILES: OC(=O)CC1CSc2n1c(=O)c1c(n2)CCCC1
• InChI: InChI=1S/C12H14N2O3S/c15-10(16)5-7-6-18-12-13-9-4-2-1-3-8(9)11(17)14(7)12/h7H,1-6H2,(H,15,16)
• InChIKey: WKBCPRLIIIVMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-oxo-2H,3H,5H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazolin-3-yl}acetic acid
• IUPAC Traditional name: {5-oxo-2H,3H,6H,7H,8H,9H-[1,3]thiazolo[2,3-b]quinazolin-3-yl}acetic acid
• Synonyms: (5-Oxo-2,3,6,7,8,9-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazolin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11518878
• PubChem SID: 162101248
• PubChem CID: 44116708

CALCULATED PROPERTIES

• Acid pKa: 4.1328273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15059684
• LogD (pH = 7.4): -1.5449662
• Log P: 1.5330539
• Molar Refractivity: 68.3531 cm^3
• Polarizability: 26.017122 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.623

Product Information

• Purity: 95+%