5-oxo-octahydro-2H-[1,3]thiazolo[2,3-?]indole-3-carboxylic acid

• ChemBase ID: 281283
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: N12C3(SCC2C(=O)O)C(CC1=O)CCCC3
• Canonical SMILES: OC(=O)C1CSC23N1C(=O)CC3CCCC2
• InChI: InChI=1S/C11H15NO3S/c13-9-5-7-3-1-2-4-11(7)12(9)8(6-16-11)10(14)15/h7-8H,1-6H2,(H,14,15)
• InChIKey: XIUGRKJHDQXGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-octahydro-2H-[1,3]thiazolo[2,3-?]indole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-octahydro-[1,3]thiazolo[2,3-?]indole-3-carboxylic acid
• Synonyms: 5-oxooctahydro-5H-[1,3]thiazolo[2,3-i]indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11505637
• PubChem SID: 180666814
• PubChem CID: 42960579

CALCULATED PROPERTIES

• Acid pKa: 3.813343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60352105
• LogD (pH = 7.4): -2.170412
• Log P: 1.0857954
• Molar Refractivity: 59.8428 cm^3
• Polarizability: 23.668163 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.509

Product Information

• Purity: 95%