2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 190703
• Molecular Formular: C22H22N4O3S
• Molecular Mass: 422.50008
• Monoisotopic Mass: 422.14126158
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O)N
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(N)c(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N4O3S/c1-25-8-10-26(11-9-25)12-14-16(27)7-6-13-19(28)18(21(23)29-20(13)14)22-24-15-4-2-3-5-17(15)30-22/h2-7,27H,8-12,23H2,1H3
• InChIKey: TYDMLNCOIUYTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246613
• PubChem CID: 5438619

CALCULATED PROPERTIES

• Acid pKa: 5.4298997
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3532181
• LogD (pH = 7.4): 1.3784659
• Log P: 1.5073571
• Molar Refractivity: 125.7978 cm^3
• Polarizability: 45.68117 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds