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

• ChemBase ID: 190923
• Molecular Formular: C26H19NO6S
• Molecular Mass: 473.49716
• Monoisotopic Mass: 473.09330833
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)c(c(OC(=O)c1cc(c(cc1)OC)OC)cc2)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H19NO6S/c1-14-19(33-26(29)15-8-10-20(30-2)21(12-15)31-3)11-9-16-23(28)17(13-32-24(14)16)25-27-18-6-4-5-7-22(18)34-25/h4-13H,1-3H3
• InChIKey: PJCJXVYMFVOEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246833
• PubChem CID: 1329121

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.7148533
• LogD (pH = 7.4): 5.7148533
• Log P: 5.7148533
• Molar Refractivity: 126.0586 cm^3
• Polarizability: 49.532806 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds