2-{[4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 180644
• Molecular Formular: C14H9NO5S
• Molecular Mass: 303.28996
• Monoisotopic Mass: 303.02014339
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)O)cc2)c1ncsc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)occ(c2=O)c1cscn1
• InChI: InChI=1S/C14H9NO5S/c16-13(17)5-19-8-1-2-9-12(3-8)20-4-10(14(9)18)11-6-21-7-15-11/h1-4,6-7H,5H2,(H,16,17)
• InChIKey: HCNURRPJBLZGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164236554
• PubChem CID: 854596

CALCULATED PROPERTIES

• Acid pKa: 2.7590396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9740774
• LogD (pH = 7.4): -1.7946218
• Log P: 1.7025235
• Molar Refractivity: 73.1244 cm^3
• Polarizability: 28.060066 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds