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

C23H19FN2OS — CID 25212263

IUPAC4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C23H19FN2OS/c24-13-14-27-20-11-12-22-21(15-20)26-23(28-22)18-7-3-16(4-8-18)1-2-17-5-9-19(25)10-6-17/h1-12,15H,13-14,25H2/b2-1+
InChIKeyIYASHHUPHKSDBC-OWOJBTEDSA-N
MW390.48 g/mol
LogP6.06
Rot. Bonds6

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

4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (PubChem CID 25212263) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
PubChem CID25212263
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C23H19FN2OS/c24-13-14-27-20-11-12-22-21(15-20)26-23(28-22)18-7-3-16(4-8-18)1-2-17-5-9-19(25)10-6-17/h1-12,15H,13-14,25H2/b2-1+
InChIKeyIYASHHUPHKSDBC-OWOJBTEDSA-N
XLogP6.06
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
2-{[(2-Methyl-1,3-Benzothiazol-5-Yl)oxy]methyl}quinoline
CID 73659153
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25110752
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210960
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210961
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212264
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212265
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212266
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212367

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (CID 25212263) is 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is Nc1ccc(/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]aniline?
The InChIKey is IYASHHUPHKSDBC-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H19FN2OS/c24-13-14-27-20-11-12-22-21(15-20)26-23(28-22)18-7-3-16(4-8-18)1-2-17-5-9-19(25)10-6-17/h1-12,15H,13-14,25H2/b2-1+.
What are the key properties of 4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline has a molecular weight of 390.48 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 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]aniline is sourced from PubChem (CID 25212263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).