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

C26H25FN2OS — CID 25210959

IUPAC4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4s3)cc2)cc1
InChIInChI=1S/C26H25FN2OS/c1-29(2)22-12-8-20(9-13-22)5-4-19-6-10-21(11-7-19)26-28-24-15-14-23(18-25(24)31-26)30-17-3-16-27/h4-15,18H,3,16-17H2,1-2H3/b5-4+
InChIKeyJJKIBQVSZODQDV-SNAWJCMRSA-N
MW432.56 g/mol
LogP6.94
Rot. Bonds8

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

4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 25210959) has the molecular formula C26H25FN2OS and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
PubChem CID25210959
Molecular FormulaC26H25FN2OS
Molecular Weight432.56 g/mol
Exact Mass432.17
IUPAC Name4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3nc4ccc(OCCCF)cc4s3)cc2)cc1
InChIInChI=1S/C26H25FN2OS/c1-29(2)22-12-8-20(9-13-22)5-4-19-6-10-21(11-7-19)26-28-24-15-14-23(18-25(24)31-26)30-17-3-16-27/h4-15,18H,3,16-17H2,1-2H3/b5-4+
InChIKeyJJKIBQVSZODQDV-SNAWJCMRSA-N
XLogP6.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
4-(Benzo(D)Thiazol-2-Ylmethoxy)-2-Methylaniline
CID 935400
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2-(2-Methoxyphenyl)benzothiazole
CID 95764
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
6-Methoxy-2-(4-methylaminophenyl)benzothiazole
CID 9835167
2-(4-Fluorophenyl)-6-methoxy-1,3-benzothiazole
CID 12179987
4-[6-(6-Methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428897
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline (CID 25210959) is 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/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]-N,N-dimethylaniline?
The InChIKey is JJKIBQVSZODQDV-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H25FN2OS/c1-29(2)22-12-8-20(9-13-22)5-4-19-6-10-21(11-7-19)26-28-24-15-14-23(18-25(24)31-26)30-17-3-16-27/h4-15,18H,3,16-17H2,1-2H3/b5-4+.
What are the key properties of 4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 432.56 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 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]-N,N-dimethylaniline is sourced from PubChem (CID 25210959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).