3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 191134
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H23N3O4S/c27-12-11-25-7-9-26(10-8-25)14-17-19(28)6-5-15-13-16(23(29)30-21(15)17)22-24-18-3-1-2-4-20(18)31-22/h1-6,13,27-28H,7-12,14H2
• InChIKey: XQILPBQVNBWTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}chromen-2-one

Database IDs

• PubChem SID: 164247044
• PubChem CID: 5503037

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49971235
• LogD (pH = 7.4): 1.5533626
• Log P: 1.5036129
• Molar Refractivity: 119.4146 cm^3
• Polarizability: 47.09688 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.6544724

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds