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

• ChemBase ID: 191142
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(c(OC(=O)C(C)C)cc2)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H19NO4S/c1-11(2)22(25)27-16-10-9-14-19(24)18(13(4)26-20(14)12(16)3)21-23-15-7-5-6-8-17(15)28-21/h5-11H,1-4H3
• InChIKey: QXQKFBOPEIBBHZ-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-methylpropanoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164247052
• PubChem CID: 1328906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.421616
• LogD (pH = 7.4): 5.4216166
• Log P: 5.4216166
• Molar Refractivity: 107.4822 cm^3
• Polarizability: 42.288776 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