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

• ChemBase ID: 181253
• Molecular Formular: C22H17NO5S
• Molecular Mass: 407.43908
• Monoisotopic Mass: 407.08274365
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC)C(=O)OCC)c1nc(sc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)ccc2c(=O)c1c1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H17NO5S/c1-3-27-22(25)20-18(16-12-29-21(23-16)13-7-5-4-6-8-13)19(24)15-10-9-14(26-2)11-17(15)28-20/h4-12H,3H2,1-2H3
• InChIKey: PPTFVWDVDQBHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237163
• PubChem CID: 23992999

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.612972
• LogD (pH = 7.4): 4.6129723
• Log P: 4.6129723
• Molar Refractivity: 118.9644 cm^3
• Polarizability: 42.14611 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds