2-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl acetate

• ChemBase ID: 181047
• Molecular Formular: C15H11NO4S
• Molecular Mass: 301.31714
• Monoisotopic Mass: 301.04087884
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)c1ncsc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1cscn1)C
• InChI: InChI=1S/C15H11NO4S/c1-8-14(12-6-21-7-16-12)15(18)11-4-3-10(20-9(2)17)5-13(11)19-8/h3-7H,1-2H3
• InChIKey: KELCGHGVKIBKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236957
• PubChem CID: 927587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1915448
• LogD (pH = 7.4): 2.1915452
• Log P: 2.1915452
• Molar Refractivity: 77.5281 cm^3
• Polarizability: 29.379856 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds