ethyl 6-ethyl-7-methoxy-4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromene-2-carboxylate

• ChemBase ID: 180932
• Molecular Formular: C24H21NO5S
• Molecular Mass: 435.49224
• Monoisotopic Mass: 435.11404378
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC)CC)C(=O)OCC)c1nc(sc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)c(cc2c(=O)c1c1csc(n1)c1ccccc1)CC
• InChI: InChI=1S/C24H21NO5S/c1-4-14-11-16-19(12-18(14)28-3)30-22(24(27)29-5-2)20(21(16)26)17-13-31-23(25-17)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3
• InChIKey: MABISOXIIZETBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethyl-7-methoxy-4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 6-ethyl-7-methoxy-4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromene-2-carboxylate

Database IDs

• PubChem SID: 164236842
• PubChem CID: 1747756

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.570962
• LogD (pH = 7.4): 5.5709624
• Log P: 5.5709624
• Molar Refractivity: 128.6066 cm^3
• Polarizability: 45.746105 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds