2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID

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 2.71 ALOGPS
logS -5.3 ALOGPS
Water Solubility 2.47e-03 g/l ALOGPS
logP 1.75 ChemAxon
IUPAC Name 2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid ChemAxon
Traditional IUPAC Name 4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxyacetic acid ChemAxon
Molecular Weight 482.535 ChemAxon
Monoisotopic Weight 482.083094474 ChemAxon
SMILES OC(=O)COC1=CC=C(C=C1)C1=CNC(CNC(=O)NC2=NC=C(SC3=NC=CC=C3)S2)=N1 ChemAxon
Molecular Formula C21H18N6O4S2 ChemAxon
InChI InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30) ChemAxon
InChIKey InChIKey=SSXCWVOQWRUMGN-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 142.12 ChemAxon
Refractivity 123.38 ChemAxon
Polarizability 49.17 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 3.58 ChemAxon
pKa (strongest basic) 5.19 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Trans-2-enoyl-ACP reductase II : in Streptococcus pneumoniae