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

C24H21FN2OS — CID 25212368

IUPAC4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4s3)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c1-26-20-10-6-18(7-11-20)3-2-17-4-8-19(9-5-17)24-27-22-13-12-21(28-15-14-25)16-23(22)29-24/h2-13,16,26H,14-15H2,1H3/b3-2+
InChIKeyYWMAAORIMDGZHX-NSCUHMNNSA-N
MW404.51 g/mol
LogP6.52
Rot. Bonds7

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

4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline (PubChem CID 25212368) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
PubChem CID25212368
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4ccc(OCCF)cc4s3)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c1-26-20-10-6-18(7-11-20)3-2-17-4-8-19(9-5-17)24-27-22-13-12-21(28-15-14-25)16-23(22)29-24/h2-13,16,26H,14-15H2,1H3/b3-2+
InChIKeyYWMAAORIMDGZHX-NSCUHMNNSA-N
XLogP6.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline (CID 25212368) is 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline is CNc1ccc(/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]-N-methylaniline?
The InChIKey is YWMAAORIMDGZHX-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-26-20-10-6-18(7-11-20)3-2-17-4-8-19(9-5-17)24-27-22-13-12-21(28-15-14-25)16-23(22)29-24/h2-13,16,26H,14-15H2,1H3/b3-2+.
What are the key properties of 4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline?
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline has a molecular weight of 404.51 g/mol, XLogP of 6.52, 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-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline is sourced from PubChem (CID 25212368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).