4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline

C25H35N3O5S — CID 172537270

IUPAC4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(OCCOCCOCCOCCOCCN)cc3s2)cc1
InChIInChI=1S/C25H35N3O5S/c1-28(2)21-5-3-20(4-6-21)25-27-23-8-7-22(19-24(23)34-25)33-18-17-32-16-15-31-14-13-30-12-11-29-10-9-26/h3-8,19H,9-18,26H2,1-2H3
InChIKeyBZNAPUFPCXZSJQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.43
Rot. Bonds17

About 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline

4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline (PubChem CID 172537270) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
PubChem CID172537270
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(OCCOCCOCCOCCOCCN)cc3s2)cc1
InChIInChI=1S/C25H35N3O5S/c1-28(2)21-5-3-20(4-6-21)25-27-23-8-7-22(19-24(23)34-25)33-18-17-32-16-15-31-14-13-30-12-11-29-10-9-26/h3-8,19H,9-18,26H2,1-2H3
InChIKeyBZNAPUFPCXZSJQ-UHFFFAOYSA-N
XLogP3.43
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537261
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline
CID 122413473
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
2-[[2-(2-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190045
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
2-methyl-1-[(2-pyridin-4-yl-1,3-benzothiazol-6-yl)oxy]propan-2-amine
CID 82190090

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline (CID 172537270) is 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3ccc(OCCOCCOCCOCCOCCN)cc3s2)cc1.
What is the InChIKey of 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is BZNAPUFPCXZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-28(2)21-5-3-20(4-6-21)25-27-23-8-7-22(19-24(23)34-25)33-18-17-32-16-15-31-14-13-30-12-11-29-10-9-26/h3-8,19H,9-18,26H2,1-2H3.
What are the key properties of 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 489.64 g/mol, XLogP of 3.43, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 172537270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).