2,6-diethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl propanoate

• ChemBase ID: 191141
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1CC)cc(c(c2)CC)OC(=O)CC
• Canonical SMILES: CCC(=O)Oc1cc2oc(CC)c(c(=O)c2cc1CC)c1scc(n1)C
• InChI: InChI=1S/C20H21NO4S/c1-5-12-8-13-16(9-15(12)25-17(22)7-3)24-14(6-2)18(19(13)23)20-21-11(4)10-26-20/h8-10H,5-7H2,1-4H3
• InChIKey: NSKTVFUKENAYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl propanoate
• IUPAC Traditional name: 2,6-diethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164247051
• PubChem CID: 2891680

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4956574
• LogD (pH = 7.4): 4.4956584
• Log P: 4.4956584
• Molar Refractivity: 100.7619 cm^3
• Polarizability: 38.392548 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds