6-ethyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl acetate

• ChemBase ID: 183866
• Molecular Formular: C16H13NO4S
• Molecular Mass: 315.34372
• Monoisotopic Mass: 315.0565289
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C)c1ncsc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)occ(c2=O)c1cscn1
• InChI: InChI=1S/C16H13NO4S/c1-3-10-4-11-15(5-14(10)21-9(2)18)20-6-12(16(11)19)13-7-22-8-17-13/h4-8H,3H2,1-2H3
• InChIKey: NULLTAIYFRTANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239776
• PubChem CID: 3791155

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.947462
• LogD (pH = 7.4): 2.9474626
• Log P: 2.9474626
• Molar Refractivity: 81.3512 cm^3
• Polarizability: 31.136555 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds