2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 190734
• Molecular Formular: C16H10N2O3S
• Molecular Mass: 310.3272
• Monoisotopic Mass: 310.04121319
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2)O)N
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C16H10N2O3S/c17-15-13(16-18-10-3-1-2-4-12(10)22-16)14(20)9-6-5-8(19)7-11(9)21-15/h1-7,19H,17H2
• InChIKey: ZBBJAMXAQOBUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164246644
• PubChem CID: 5408147

CALCULATED PROPERTIES

• Acid pKa: 6.381251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9973319
• LogD (pH = 7.4): 2.0229902
• Log P: 3.0505745
• Molar Refractivity: 91.205 cm^3
• Polarizability: 32.314045 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds