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

• ChemBase ID: 218035
• Molecular Formular: C17H14N2O6S
• Molecular Mass: 374.36786
• Monoisotopic Mass: 374.05725718
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H14N2O6S/c1-9-4-16(23)25-13-6-11(2-3-12(9)13)24-7-14(20)19-17-18-10(8-26-17)5-15(21)22/h2-4,6,8H,5,7H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: ZJFAIIXUXWSXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273945
• PubChem CID: 16408018

CALCULATED PROPERTIES

• Acid pKa: 3.4698746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18323837
• LogD (pH = 7.4): -1.1805538
• Log P: 2.2040095
• Molar Refractivity: 92.273 cm^3
• Polarizability: 34.84726 Å^3
• Polar Surface Area: 114.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds