4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline

C24H21FN2OS — CID 25212266

IUPAC4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4s3)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c25-14-1-15-28-21-12-13-22-23(16-21)29-24(27-22)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+
InChIKeyIXYQRROSJHWVPL-NSCUHMNNSA-N
MW404.51 g/mol
LogP6.45
Rot. Bonds7

About 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline

4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (PubChem CID 25212266) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
PubChem CID25212266
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4s3)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c25-14-1-15-28-21-12-13-22-23(16-21)29-24(27-22)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+
InChIKeyIXYQRROSJHWVPL-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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (CID 25212266) is 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is Nc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4s3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The InChIKey is IXYQRROSJHWVPL-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H21FN2OS/c25-14-1-15-28-21-12-13-22-23(16-21)29-24(27-22)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-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
4-[(E)-2-[4-[6-(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-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is sourced from PubChem (CID 25212266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).