2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide

C23H24BrN3S — CID 10527694

IUPAC2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCN(C)CC3)cc2)sc2ccccc21.[Br-]
InChIInChI=1S/C23H24N3S.BrH/c1-3-14-26-21-6-4-5-7-22(21)27-23(26)13-10-19-8-11-20(12-9-19)25-17-15-24(2)16-18-25;/h1,4-13H,14-18H2,2H3;1H/q+1;/p-1
InChIKeyCULYXXFTBSBGAD-UHFFFAOYSA-M
MW454.44 g/mol
LogP0.75
Rot. Bonds4

About 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide

2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide (PubChem CID 10527694) has the molecular formula C23H24BrN3S and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide.

Molecular Properties

Compound Name2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
PubChem CID10527694
Molecular FormulaC23H24BrN3S
Molecular Weight454.44 g/mol
Exact Mass453.09
IUPAC Name2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCN(C)CC3)cc2)sc2ccccc21.[Br-]
InChIInChI=1S/C23H24N3S.BrH/c1-3-14-26-21-6-4-5-7-22(21)27-23(26)13-10-19-8-11-20(12-9-19)25-17-15-24(2)16-18-25;/h1,4-13H,14-18H2,2H3;1H/q+1;/p-1
InChIKeyCULYXXFTBSBGAD-UHFFFAOYSA-M
XLogP0.75
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
CID 10575053
2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
CID 10813553
ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide
CID 10697084
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
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 14069439
N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
CID 67570967
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
The IUPAC name of 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide (CID 10527694) is 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide.
What is the SMILES notation for 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
The canonical SMILES for 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide is C#CC[n+]1c(/C=C/c2ccc(N3CCN(C)CC3)cc2)sc2ccccc21.[Br-].
What is the InChIKey of 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
The InChIKey is CULYXXFTBSBGAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N3S.BrH/c1-3-14-26-21-6-4-5-7-22(21)27-23(26)13-10-19-8-11-20(12-9-19)25-17-15-24(2)16-18-25;/h1,4-13H,14-18H2,2H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide?
2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide has a molecular weight of 454.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide is sourced from PubChem (CID 10527694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).