(2S)-1-[(3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212931
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: N12[C@H](C(=O)N3[C@H](C(=O)O)CCC3)CSC2c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C16H16N2O4S/c19-13-9-4-1-2-5-10(9)15-18(13)12(8-23-15)14(20)17-7-3-6-11(17)16(21)22/h1-2,4-5,11-12,15H,3,6-8H2,(H,21,22)/t11-,12-,15?/m0/s1
• InChIKey: DMMAZPQZHAUUOG-GYZKLXCISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268841
• PubChem CID: 16404754

CALCULATED PROPERTIES

• Acid pKa: 3.383837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0957884
• LogD (pH = 7.4): -2.3997104
• Log P: 1.0072352
• Molar Refractivity: 84.4363 cm^3
• Polarizability: 32.420097 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds