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

• ChemBase ID: 190759
• Molecular Formular: C26H19NO5S
• Molecular Mass: 457.49776
• Monoisotopic Mass: 457.09839371
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(c(OC(=O)c1ccc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H19NO5S/c1-14-20(32-26(29)16-8-10-17(30-3)11-9-16)13-12-18-23(28)22(15(2)31-24(14)18)25-27-19-6-4-5-7-21(19)33-25/h4-13H,1-3H3
• InChIKey: YZXUWYAWMDKBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246669
• PubChem CID: 1755539

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0745974
• LogD (pH = 7.4): 6.0745974
• Log P: 6.0745974
• Molar Refractivity: 125.4145 cm^3
• Polarizability: 48.846912 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds