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

• ChemBase ID: 122715
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: N1[C@H](C(=O)O)CSC1c1occc1
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccco1
• InChI: InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7?/m0/s1
• InChIKey: VYGBVPOHBURDGB-DSEUIKHZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217068
• PubChem CID: 5286099

CALCULATED PROPERTIES

• Acid pKa: 2.6899345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0892586
• LogD (pH = 7.4): -2.3466933
• Log P: -0.9000982
• Molar Refractivity: 47.6623 cm^3
• Polarizability: 19.00626 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds