2-[6-(acetyloxy)-4-oxo-4H-chromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 72307
• Molecular Formular: C17H17NO6S
• Molecular Mass: 363.38498
• Monoisotopic Mass: 363.07765827
• SMILES: c1(=O)c(coc2c1cc(cc2)OC(=O)C)C1NC(C(S1)(C)C)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(=O)c(co2)C1NC(C(S1)(C)C)C(=O)O
• InChI: InChI=1S/C17H17NO6S/c1-8(19)24-9-4-5-12-10(6-9)13(20)11(7-23-12)15-18-14(16(21)22)17(2,3)25-15/h4-7,14-15,18H,1-3H3,(H,21,22)
• InChIKey: PFFPHYYANJHODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(acetyloxy)-4-oxo-4H-chromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-[6-(acetyloxy)-4-oxochromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-[6-(Acetyloxy)-4-oxo-4H-chromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162104161
• PubChem CID: 53270497

CALCULATED PROPERTIES

• Acid pKa: 2.3176913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.779098
• LogD (pH = 7.4): -1.7030201
• Log P: -0.6785526
• Molar Refractivity: 89.9512 cm^3
• Polarizability: 35.55444 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT