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

• ChemBase ID: 219638
• Molecular Formular: C16H12N2O6S
• Molecular Mass: 360.34128
• Monoisotopic Mass: 360.04160711
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C16H12N2O6S/c19-13(18-16-17-10(8-25-16)5-14(20)21)7-23-11-3-1-9-2-4-15(22)24-12(9)6-11/h1-4,6,8H,5,7H2,(H,20,21)(H,17,18,19)
• InChIKey: LQTFRBKGDVBSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275548
• PubChem CID: 16409531

CALCULATED PROPERTIES

• Acid pKa: 3.471042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11503535
• LogD (pH = 7.4): -1.4796163
• Log P: 1.9046149
• Molar Refractivity: 87.991 cm^3
• Polarizability: 33.02779 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