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

C21H25FN4O3S — CID 56950118

IUPAC4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2nc3ccc(OCCOCCOCCF)cc3s2)cc1
InChIInChI=1S/C21H25FN4O3S/c1-26(2)17-5-3-16(4-6-17)24-25-21-23-19-8-7-18(15-20(19)30-21)29-14-13-28-12-11-27-10-9-22/h3-8,15H,9-14H2,1-2H3/b25-24+
InChIKeyBYFWYPGZHMAEOF-OCOZRVBESA-N
MW432.52 g/mol
LogP5.16
Rot. Bonds12

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

4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline (PubChem CID 56950118) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline
PubChem CID56950118
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2nc3ccc(OCCOCCOCCF)cc3s2)cc1
InChIInChI=1S/C21H25FN4O3S/c1-26(2)17-5-3-16(4-6-17)24-25-21-23-19-8-7-18(15-20(19)30-21)29-14-13-28-12-11-27-10-9-22/h3-8,15H,9-14H2,1-2H3/b25-24+
InChIKeyBYFWYPGZHMAEOF-OCOZRVBESA-N
XLogP5.16
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline (CID 56950118) is 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline is CN(C)c1ccc(/N=N/c2nc3ccc(OCCOCCOCCF)cc3s2)cc1.
What is the InChIKey of 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline?
The InChIKey is BYFWYPGZHMAEOF-OCOZRVBESA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-26(2)17-5-3-16(4-6-17)24-25-21-23-19-8-7-18(15-20(19)30-21)29-14-13-28-12-11-27-10-9-22/h3-8,15H,9-14H2,1-2H3/b25-24+.
What are the key properties of 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline?
4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline has a molecular weight of 432.52 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 56950118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).