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

C23H19FN2OS — CID 25212265

IUPAC4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4s3)cc2)cc1
InChIInChI=1S/C23H19FN2OS/c24-13-14-27-20-11-12-21-22(15-20)28-23(26-21)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+
InChIKeyLPDFSUOPFIBGSS-OWOJBTEDSA-N
MW390.48 g/mol
LogP6.06
Rot. Bonds6

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

4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (PubChem CID 25212265) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
PubChem CID25212265
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4s3)cc2)cc1
InChIInChI=1S/C23H19FN2OS/c24-13-14-27-20-11-12-21-22(15-20)28-23(26-21)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+
InChIKeyLPDFSUOPFIBGSS-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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline (CID 25212265) is 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is Nc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4s3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
The InChIKey is LPDFSUOPFIBGSS-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H19FN2OS/c24-13-14-27-20-11-12-21-22(15-20)28-23(26-21)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-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline?
4-[(E)-2-[4-[6-(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-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline is sourced from PubChem (CID 25212265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).