4-[7-(acetyloxy)-2-methyl-4-oxo-4H-chromen-3-yl]-3-ethyl-2-methyl-1,3-thiazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 210410
• Molecular Formular: C25H25NO7S2
• Molecular Mass: 515.5985
• Monoisotopic Mass: 515.10724415
• SMILES: c1(c2[n+](c(sc2)C)CC)c(=O)c2c(oc1C)cc(OC(=O)C)cc2.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C)scc1c1c(C)oc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C18H18NO4S.C7H8O3S/c1-5-19-11(3)24-9-15(19)17-10(2)22-16-8-13(23-12(4)20)6-7-14(16)18(17)21;1-6-2-4-7(5-3-6)11(8,9)10/h6-9H,5H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: SBMLAYLQZJIOEC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(acetyloxy)-2-methyl-4-oxo-4H-chromen-3-yl]-3-ethyl-2-methyl-1,3-thiazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 4-[7-(acetyloxy)-2-methyl-4-oxochromen-3-yl]-3-ethyl-2-methyl-1,3-thiazol-3-ium tosylate

Database IDs

• PubChem SID: 164266320
• PubChem CID: 52994096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8266633
• LogD (pH = 7.4): -1.8266633
• Log P: -1.8266633
• Molar Refractivity: 102.6758 cm^3
• Polarizability: 34.968212 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Tosylate-
• Classification: Rare Derivatives of Natural Compounds