(4R)-2-(6-methoxyquinolin-2-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 207424
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: N1[C@H](C(=O)O)CSC1c1nc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(n2)C1SC[C@H](N1)C(=O)O
• InChI: InChI=1S/C14H14N2O3S/c1-19-9-3-5-10-8(6-9)2-4-11(15-10)13-16-12(7-20-13)14(17)18/h2-6,12-13,16H,7H2,1H3,(H,17,18)/t12-,13?/m0/s1
• InChIKey: OXSIGZXEVCVMHP-UEWDXFNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(6-methoxyquinolin-2-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-(6-methoxyquinolin-2-yl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263334
• PubChem CID: 16401837

CALCULATED PROPERTIES

• Acid pKa: 2.8710065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.058984376
• LogD (pH = 7.4): -1.2047089
• Log P: 0.07172237
• Molar Refractivity: 75.2088 cm^3
• Polarizability: 31.19494 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds