2-{2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl}acetic acid

• ChemBase ID: 115235
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: n12c(nc3c(c1=O)CCC3)SCC2CC(=O)O
• Canonical SMILES: OC(=O)CC1CSc2n1c(=O)c1c(n2)CCC1
• InChI: InChI=1S/C11H12N2O3S/c14-9(15)4-6-5-17-11-12-8-3-1-2-7(8)10(16)13(6)11/h6H,1-5H2,(H,14,15)
• InChIKey: AVKVWTXAKRLXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-10-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),8-dien-12-yl}acetic acid
• IUPAC Traditional name: {2-oxo-10-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),8-dien-12-yl}acetic acid
• Synonyms: (5-oxo-2,3,5,6,7,8-hexahydrocyclopenta[d][1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD11986423
• PubChem SID: 162099894
• PubChem CID: 44116707

CALCULATED PROPERTIES

• Acid pKa: 4.050431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37264806
• LogD (pH = 7.4): -2.0409515
• Log P: 1.0884852
• Molar Refractivity: 63.7521 cm^3
• Polarizability: 24.190796 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.181

Product Information

• Purity: 95+%