6-ethyl-7-methoxy-3-(1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 181011
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1ncsc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1cscn1
• InChI: InChI=1S/C15H13NO3S/c1-3-9-4-10-14(5-13(9)18-2)19-6-11(15(10)17)12-7-20-8-16-12/h4-8H,3H2,1-2H3
• InChIKey: DVRVANJIWROXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-methoxy-3-(1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-methoxy-3-(1,3-thiazol-4-yl)chromen-4-one

Database IDs

• PubChem SID: 164236921
• PubChem CID: 740754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.18253
• LogD (pH = 7.4): 3.1825302
• Log P: 3.1825302
• Molar Refractivity: 76.682 cm^3
• Polarizability: 29.196238 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds