2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol

C18H20N2O3S — CID 68933643

IUPAC2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
SMILESCNc1ccc(-c2nc3ccc(OCCOCCO)cc3s2)cc1
InChIInChI=1S/C18H20N2O3S/c1-19-14-4-2-13(3-5-14)18-20-16-7-6-15(12-17(16)24-18)23-11-10-22-9-8-21/h2-7,12,19,21H,8-11H2,1H3
InChIKeyNEEOUBSCMVVROQ-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.39
Rot. Bonds8

About 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol

2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol (PubChem CID 68933643) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
PubChem CID68933643
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
SMILESCNc1ccc(-c2nc3ccc(OCCOCCO)cc3s2)cc1
InChIInChI=1S/C18H20N2O3S/c1-19-14-4-2-13(3-5-14)18-20-16-7-6-15(12-17(16)24-18)23-11-10-22-9-8-21/h2-7,12,19,21H,8-11H2,1H3
InChIKeyNEEOUBSCMVVROQ-UHFFFAOYSA-N
XLogP3.39
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537270
4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537261
2-[2-[2-[(2-pyridin-2-yl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethoxy]ethanol
CID 138115637
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
4-[6-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N-methylaniline
CID 176845527
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
2-[2-[2-[6-[4-(methylamino)phenyl]quinolin-2-yl]oxyethoxy]ethoxy]ethanol
CID 67541068

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol (CID 68933643) is 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol is CNc1ccc(-c2nc3ccc(OCCOCCO)cc3s2)cc1.
What is the InChIKey of 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol?
The InChIKey is NEEOUBSCMVVROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-19-14-4-2-13(3-5-14)18-20-16-7-6-15(12-17(16)24-18)23-11-10-22-9-8-21/h2-7,12,19,21H,8-11H2,1H3.
What are the key properties of 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol?
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol has a molecular weight of 344.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 68933643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).