2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Benzothiazoles

Organic compounds

Organoheterocyclic compounds

Benzothiazoles

Calculated Property

kind Value Source
logP -0.21 ALOGPS
logS -5.1 ALOGPS
Water Solubility 2.40e-03 g/l ALOGPS
logP -0.45 ChemAxon
IUPAC Name 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium ChemAxon
Traditional IUPAC Name 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium ChemAxon
Molecular Weight 285.384 ChemAxon
Monoisotopic Weight 285.106158866 ChemAxon
SMILES CN(C)C1=CC=C(C=C1)C1=[N+](C)C2=CC=C(O)C=C2S1 ChemAxon
Molecular Formula C16H17N2OS ChemAxon
InChI InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1 ChemAxon
InChIKey InChIKey=NOVJJPLRUMZSDK-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 27.35 ChemAxon
Refractivity 94.11 ChemAxon
Polarizability 32.33 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 8.93 ChemAxon
pKa (strongest basic) 3.37 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Acetylcholinesterase : in Human