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

• ChemBase ID: 191037
• Molecular Formular: C24H23NO4S
• Molecular Mass: 421.50872
• Monoisotopic Mass: 421.13477922
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)C(C)C)C(C)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C24H23NO4S/c1-12(2)21-19(23-25-16-8-6-7-9-18(16)30-23)20(26)15-10-11-17(14(5)22(15)29-21)28-24(27)13(3)4/h6-13H,1-5H3
• InChIKey: DSWJAPPNHPYFFU-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 2-methylpropanoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-isopropyl-8-methyl-4-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164246947
• PubChem CID: 1761910

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.3091116
• LogD (pH = 7.4): 6.3091116
• Log P: 6.3091116
• Molar Refractivity: 116.4778 cm^3
• Polarizability: 45.971687 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds