3-(2-methyl-1,3-thiazol-4-yl)-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 221573
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: c1(c2nc(sc2)C)c(=O)oc2c(c1)ccc(c2)OCC(=O)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1csc(n1)C
• InChI: InChI=1S/C16H13NO4S/c1-9(18)7-20-12-4-3-11-5-13(14-8-22-10(2)17-14)16(19)21-15(11)6-12/h3-6,8H,7H2,1-2H3
• InChIKey: TYQJUTWGZCPUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-thiazol-4-yl)-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-methyl-1,3-thiazol-4-yl)-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164277483
• PubChem CID: 29147702

CALCULATED PROPERTIES

• Acid pKa: 18.275213
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2690902
• LogD (pH = 7.4): 2.2690928
• Log P: 2.2690928
• Molar Refractivity: 81.3767 cm^3
• Polarizability: 31.222448 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds