4-nitrophenyl 2-{[6-ethyl-3-(5-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 182129
• Molecular Formular: C24H20N2O7S
• Molecular Mass: 480.4898
• Monoisotopic Mass: 480.09912199
• SMILES: c1(c2ncc(s2)C)c(=O)c2c(oc1)cc(OC(C(=O)Oc1ccc([N+](=O)[O-])cc1)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)Oc1ccc(cc1)[N+](=O)[O-])C)occ(c2=O)c1ncc(s1)C
• InChI: InChI=1S/C24H20N2O7S/c1-4-15-9-18-21(31-12-19(22(18)27)23-25-11-13(2)34-23)10-20(15)32-14(3)24(28)33-17-7-5-16(6-8-17)26(29)30/h5-12,14H,4H2,1-3H3
• InChIKey: MSFRHGREFGBBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-{[6-ethyl-3-(5-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: 4-nitrophenyl 2-{[6-ethyl-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164238039
• PubChem CID: 45490402

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.610667
• LogD (pH = 7.4): 5.6106696
• Log P: 5.61067
• Molar Refractivity: 124.0374 cm^3
• Polarizability: 46.92497 Å^3
• Polar Surface Area: 120.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds