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

C24H25N2S+ — CID 10813553

IUPAC2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCCCCC3)cc2)sc2ccccc21
InChIInChI=1S/C24H25N2S/c1-2-17-26-22-9-5-6-10-23(22)27-24(26)16-13-20-11-14-21(15-12-20)25-18-7-3-4-8-19-25/h1,5-6,9-16H,3-4,7-8,17-19H2/q+1
InChIKeyIJAARHPHBIISQI-UHFFFAOYSA-N
MW373.55 g/mol
LogP5.37
Rot. Bonds4

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

2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium (PubChem CID 10813553) has the molecular formula C24H25N2S+ and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
PubChem CID10813553
Molecular FormulaC24H25N2S+
Molecular Weight373.55 g/mol
Exact Mass373.17
IUPAC Name2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCCCCC3)cc2)sc2ccccc21
InChIInChI=1S/C24H25N2S/c1-2-17-26-22-9-5-6-10-23(22)27-24(26)16-13-20-11-14-21(15-12-20)25-18-7-3-4-8-19-25/h1,5-6,9-16H,3-4,7-8,17-19H2/q+1
InChIKeyIJAARHPHBIISQI-UHFFFAOYSA-N
XLogP5.37
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 55.37
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-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
CID 10575053
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
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
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
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-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium (CID 10813553) is 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium is C#CC[n+]1c(/C=C/c2ccc(N3CCCCCC3)cc2)sc2ccccc21.
What is the InChIKey of 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium?
The InChIKey is IJAARHPHBIISQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2S/c1-2-17-26-22-9-5-6-10-23(22)27-24(26)16-13-20-11-14-21(15-12-20)25-18-7-3-4-8-19-25/h1,5-6,9-16H,3-4,7-8,17-19H2/q+1.
What are the key properties of 2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium?
2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium has a molecular weight of 373.55 g/mol, XLogP of 5.37, 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-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 10813553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).