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

C24H21FN2OS — CID 25212264

IUPAC4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c25-14-1-15-28-21-12-13-23-22(16-21)27-24(29-23)19-8-4-17(5-9-19)2-3-18-6-10-20(26)11-7-18/h2-13,16H,1,14-15,26H2/b3-2+
InChIKeyIYMKTIUMYQDBSU-NSCUHMNNSA-N
MW404.51 g/mol
LogP6.45
Rot. Bonds7

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

4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (PubChem CID 25212264) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
PubChem CID25212264
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c25-14-1-15-28-21-12-13-23-22(16-21)27-24(29-23)19-8-4-17(5-9-19)2-3-18-6-10-20(26)11-7-18/h2-13,16H,1,14-15,26H2/b3-2+
InChIKeyIYMKTIUMYQDBSU-NSCUHMNNSA-N
XLogP6.45
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212263
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-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (CID 25212264) is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is Nc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4s3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The InChIKey is IYMKTIUMYQDBSU-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H21FN2OS/c25-14-1-15-28-21-12-13-23-22(16-21)27-24(29-23)19-8-4-17(5-9-19)2-3-18-6-10-20(26)11-7-18/h2-13,16H,1,14-15,26H2/b3-2+.
What are the key properties of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline has a molecular weight of 404.51 g/mol, XLogP of 6.45, 7 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-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is sourced from PubChem (CID 25212264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).