3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylbenzoate

• ChemBase ID: 191119
• Molecular Formular: C28H23NO4S
• Molecular Mass: 469.55152
• Monoisotopic Mass: 469.13477922
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)c1c(C)cccc1)C(C)C
• Canonical SMILES: O=C(c1ccccc1C)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C28H23NO4S/c1-15(2)25-23(27-29-20-11-7-8-12-22(20)34-27)24(30)19-13-14-21(17(4)26(19)33-25)32-28(31)18-10-6-5-9-16(18)3/h5-15H,1-4H3
• InChIKey: FKMDUXGDEXUUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylbenzoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-isopropyl-8-methyl-4-oxochromen-7-yl 2-methylbenzoate

Database IDs

• PubChem SID: 164247029
• PubChem CID: 1583619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.633185
• LogD (pH = 7.4): 7.6331854
• Log P: 7.6331854
• Molar Refractivity: 132.9881 cm^3
• Polarizability: 51.78249 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds