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

• ChemBase ID: 191243
• Molecular Formular: C26H19NO4S
• Molecular Mass: 441.49836
• Monoisotopic Mass: 441.10347909
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(c(OC(=O)c1c(C)cccc1)cc2)C
• Canonical SMILES: O=C(c1ccccc1C)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H19NO4S/c1-14-8-4-5-9-17(14)26(29)31-20-13-12-18-23(28)22(16(3)30-24(18)15(20)2)25-27-19-10-6-7-11-21(19)32-25/h4-13H,1-3H3
• InChIKey: ZMHYJFNVHZZDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247153
• PubChem CID: 1568845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.74569
• LogD (pH = 7.4): 6.74569
• Log P: 6.74569
• Molar Refractivity: 123.9925 cm^3
• Polarizability: 48.09648 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds