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

• ChemBase ID: 191229
• Molecular Formular: C27H21NO6S
• Molecular Mass: 487.52374
• Monoisotopic Mass: 487.1089584
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(c(OC(=O)c1cc(c(cc1)OC)OC)cc2)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C27H21NO6S/c1-14-19(34-27(30)16-9-11-20(31-3)21(13-16)32-4)12-10-17-24(29)23(15(2)33-25(14)17)26-28-18-7-5-6-8-22(18)35-26/h5-13H,1-4H3
• InChIKey: IMAUBWDSPTZBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247139
• PubChem CID: 1552035

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.916926
• LogD (pH = 7.4): 5.9169264
• Log P: 5.9169264
• Molar Refractivity: 131.8777 cm^3
• Polarizability: 51.37191 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