(3R)-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

• ChemBase ID: 206037
• Molecular Formular: C13H13NO5S
• Molecular Mass: 295.31102
• Monoisotopic Mass: 295.05144352
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)O)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)O
• InChI: InChI=1S/C13H13NO5S/c1-18-8-4-3-6-9(10(8)19-2)11(15)14-7(13(16)17)5-20-12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/t7-,12?/m0/s1
• InChIKey: QFCRTXNWLFIBNE-KAJCPDDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
• IUPAC Traditional name: (3R)-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

Database IDs

• PubChem SID: 164261947
• PubChem CID: 16401506

CALCULATED PROPERTIES

• Acid pKa: 3.072455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4403666
• LogD (pH = 7.4): -2.5095878
• Log P: 0.955746
• Molar Refractivity: 72.3762 cm^3
• Polarizability: 27.81402 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds