3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Phenylimidazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Imidazoles

Calculated Property

kind Value Source
logP 3.52 ALOGPS
logS -4 ALOGPS
Water Solubility 3.36e-02 g/l ALOGPS
logP 3.44 ChemAxon
IUPAC Name 3-[(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one ChemAxon
Traditional IUPAC Name 3-[(4-{2-methylimidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-1,3-benzothiazol-2-one ChemAxon
Molecular Weight 372.443 ChemAxon
Monoisotopic Weight 372.104481844 ChemAxon
SMILES CC1=NC2=C(C=CN=C2)N1C1=CC=C(CN2C(=O)SC3=C2C=CC=C3)C=C1 ChemAxon
Molecular Formula C21H16N4OS ChemAxon
InChI InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3 ChemAxon
InChIKey InChIKey=WUOLYUKMMRCXGH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 51.02 ChemAxon
Refractivity 116.62 ChemAxon
Polarizability 39.41 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 5.33 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1