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

• ChemBase ID: 183062
• Molecular Formular: C15H11NO4S
• Molecular Mass: 301.31714
• Monoisotopic Mass: 301.04087884
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)C)OC(=O)C)c1ncsc1
• Canonical SMILES: CC(=O)Oc1cc2occ(c(=O)c2cc1C)c1cscn1
• InChI: InChI=1S/C15H11NO4S/c1-8-3-10-14(4-13(8)20-9(2)17)19-5-11(15(10)18)12-6-21-7-16-12/h3-7H,1-2H3
• InChIKey: NIUMVSRZNVAYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238972
• PubChem CID: 740751

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5028934
• LogD (pH = 7.4): 2.502894
• Log P: 2.502894
• Molar Refractivity: 76.7502 cm^3
• Polarizability: 29.307125 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