3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 191175
• Molecular Formular: C22H20N2O3S
• Molecular Mass: 392.4708
• Monoisotopic Mass: 392.11946351
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(CN1CCCC1)c(cc2)O
• Canonical SMILES: Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N2O3S/c1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h2-3,6-9,25H,4-5,10-12H2,1H3
• InChIKey: AQRVLANKVSZHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164247085
• PubChem CID: 5349628

CALCULATED PROPERTIES

• Acid pKa: 5.262914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.588152
• LogD (pH = 7.4): 2.7375288
• Log P: 2.7591794
• Molar Refractivity: 110.1718 cm^3
• Polarizability: 43.019573 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds