(4R)-2-[4-(benzyloxy)-3,5-diiodophenyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 188126
• Molecular Formular: C17H15I2NO3S
• Molecular Mass: 567.17984
• Monoisotopic Mass: 566.88621035
• SMILES: N1[C@H](C(=O)O)CSC1c1cc(c(c(c1)I)OCc1ccccc1)I
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1cc(I)c(c(c1)I)OCc1ccccc1
• InChI: InChI=1S/C17H15I2NO3S/c18-12-6-11(16-20-14(9-24-16)17(21)22)7-13(19)15(12)23-8-10-4-2-1-3-5-10/h1-7,14,16,20H,8-9H2,(H,21,22)/t14-,16?/m0/s1
• InChIKey: KGAXNOCBWLFYES-LBAUFKAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-[4-(benzyloxy)-3,5-diiodophenyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-[4-(benzyloxy)-3,5-diiodophenyl]-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 164244036
• PubChem CID: 16396980

CALCULATED PROPERTIES

• Acid pKa: 1.4904064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6941621
• LogD (pH = 7.4): 1.9377049
• Log P: 2.7473073
• Molar Refractivity: 113.0722 cm^3
• Polarizability: 44.60462 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds