IDD594

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Phenoxyacetic acid derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenoxyacetic acid derivatives

Calculated Property

kind Value Source
logP 3.96 ALOGPS
logS -5.8 ALOGPS
Water Solubility 6.80e-04 g/l ALOGPS
logP 4.04 ChemAxon
IUPAC Name 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid ChemAxon
Traditional IUPAC Name 2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxyacetic acid ChemAxon
Molecular Weight 416.237 ChemAxon
Monoisotopic Weight 414.968933002 ChemAxon
SMILES OC(=O)COC1=CC(F)=CC=C1C(=S)NCC1=CC=C(Br)C=C1F ChemAxon
Molecular Formula C16H12BrF2NO3S ChemAxon
InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22) ChemAxon
InChIKey InChIKey=JCZUIWYXULSXSW-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 58.56 ChemAxon
Refractivity 93.24 ChemAxon
Polarizability 34.98 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.3 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Aldose reductase : in Human