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

C25H23FN2OS — CID 25212367

IUPAC4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C25H23FN2OS/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-17-22(29-16-2-15-26)13-14-24(23)30-25/h3-14,17,27H,2,15-16H2,1H3/b4-3+
InChIKeyGCMHRLXYLNIMNJ-ONEGZZNKSA-N
MW418.54 g/mol
LogP6.91
Rot. Bonds8

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

4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline (PubChem CID 25212367) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
PubChem CID25212367
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(-c3nc4cc(OCCCF)ccc4s3)cc2)cc1
InChIInChI=1S/C25H23FN2OS/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-17-22(29-16-2-15-26)13-14-24(23)30-25/h3-14,17,27H,2,15-16H2,1H3/b4-3+
InChIKeyGCMHRLXYLNIMNJ-ONEGZZNKSA-N
XLogP6.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline (CID 25212367) is 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline is CNc1ccc(/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]-N-methylaniline?
The InChIKey is GCMHRLXYLNIMNJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-27-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)25-28-23-17-22(29-16-2-15-26)13-14-24(23)30-25/h3-14,17,27H,2,15-16H2,1H3/b4-3+.
What are the key properties of 4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline?
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline has a molecular weight of 418.54 g/mol, XLogP of 6.91, 8 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]-N-methylaniline is sourced from PubChem (CID 25212367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).