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

• ChemBase ID: 190671
• Molecular Formular: C29H25NO6S
• Molecular Mass: 515.5769
• Monoisotopic Mass: 515.14025853
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)c1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C29H25NO6S/c1-15(2)26-24(28-30-19-8-6-7-9-23(19)37-28)25(31)18-11-13-20(16(3)27(18)36-26)35-29(32)17-10-12-21(33-4)22(14-17)34-5/h6-15H,1-5H3
• InChIKey: RDCYUOWNCJEYLM-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 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-isopropyl-8-methyl-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164246581
• PubChem CID: 1745746

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.8044214
• LogD (pH = 7.4): 6.8044214
• Log P: 6.8044214
• Molar Refractivity: 140.8733 cm^3
• Polarizability: 55.05172 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds