4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline

C25H23FN2OS — CID 25210960

IUPAC4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(OCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C25H23FN2OS/c1-28(2)21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-27-23-17-22(29-16-15-26)13-14-24(23)30-25/h3-14,17H,15-16H2,1-2H3/b4-3+
InChIKeyCDSIRLGROIIBRD-ONEGZZNKSA-N
MW418.54 g/mol
LogP6.55
Rot. Bonds7

About 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 25210960) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
PubChem CID25210960
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(OCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C25H23FN2OS/c1-28(2)21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-27-23-17-22(29-16-15-26)13-14-24(23)30-25/h3-14,17H,15-16H2,1-2H3/b4-3+
InChIKeyCDSIRLGROIIBRD-ONEGZZNKSA-N
XLogP6.55
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (CID 25210960) is 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2ccc(-c3nc4cc(OCCF)ccc4s3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The InChIKey is CDSIRLGROIIBRD-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-28(2)21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-27-23-17-22(29-16-15-26)13-14-24(23)30-25/h3-14,17H,15-16H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 418.54 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 25210960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).