4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromen-7-yl acetate

• ChemBase ID: 185168
• Molecular Formular: C20H13NO4S
• Molecular Mass: 363.38652
• Monoisotopic Mass: 363.0565289
• SMILES: c1(c2nc(sc2)c2ccccc2)c(=O)c2c(oc1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H13NO4S/c1-12(22)25-14-7-8-15-18(9-14)24-10-16(19(15)23)17-11-26-20(21-17)13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: VIFUFJQCNUDOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl acetate

Database IDs

• PubChem SID: 164241078
• PubChem CID: 984089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.014242
• LogD (pH = 7.4): 4.0142426
• Log P: 4.0142426
• Molar Refractivity: 106.8106 cm^3
• Polarizability: 37.75679 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