2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide

C23H23BrN2S — CID 10575053

IUPAC2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)sc2ccccc21.[Br-]
InChIInChI=1S/C23H23N2S.BrH/c1-2-16-25-21-8-4-5-9-22(21)26-23(25)15-12-19-10-13-20(14-11-19)24-17-6-3-7-18-24;/h1,4-5,8-15H,3,6-7,16-18H2;1H/q+1;/p-1
InChIKeyGDWFWDDJPHCINN-UHFFFAOYSA-M
MW439.42 g/mol
LogP1.99
Rot. Bonds4

About 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide

2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide (PubChem CID 10575053) has the molecular formula C23H23BrN2S and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
PubChem CID10575053
Molecular FormulaC23H23BrN2S
Molecular Weight439.42 g/mol
Exact Mass438.08
IUPAC Name2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)sc2ccccc21.[Br-]
InChIInChI=1S/C23H23N2S.BrH/c1-2-16-25-21-8-4-5-9-22(21)26-23(25)15-12-19-10-13-20(14-11-19)24-17-6-3-7-18-24;/h1,4-5,8-15H,3,6-7,16-18H2;1H/q+1;/p-1
InChIKeyGDWFWDDJPHCINN-UHFFFAOYSA-M
XLogP1.99
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
CID 10813553
2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
CID 10527694
ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide
CID 10697084
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59809417
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
2-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium
CID 10764780
2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 177446051
3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 169484506
3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
CID 3050424
3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide (CID 10575053) is 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide is C#CC[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)sc2ccccc21.[Br-].
What is the InChIKey of 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
The InChIKey is GDWFWDDJPHCINN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2S.BrH/c1-2-16-25-21-8-4-5-9-22(21)26-23(25)15-12-19-10-13-20(14-11-19)24-17-6-3-7-18-24;/h1,4-5,8-15H,3,6-7,16-18H2;1H/q+1;/p-1.
What are the key properties of 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide has a molecular weight of 439.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 10575053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).