5,5-dimethyl-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 72311
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(C2NC(C(S2)(C)C)C(=O)O)c[nH]c2c1cccn2
• Canonical SMILES: OC(=O)C1NC(SC1(C)C)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C13H15N3O2S/c1-13(2)9(12(17)18)16-11(19-13)8-6-15-10-7(8)4-3-5-14-10/h3-6,9,11,16H,1-2H3,(H,14,15)(H,17,18)
• InChIKey: RMXOQQIJQMPKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 5,5-dimethyl-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 5,5-Dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162104110
• PubChem CID: 71299978

CALCULATED PROPERTIES

• Acid pKa: 3.1761334
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.70952284
• LogD (pH = 7.4): -1.0466743
• Log P: -0.7084241
• Molar Refractivity: 73.155 cm^3
• Polarizability: 29.402496 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT